Patent 5 | Patent 4 | Patent 3 | Patent 2 | Patent 1 | Fluoxetine | Atoms | ||||||
DFT | HF | DFT | HF | DFT | HF | DFT | HF | DFT | HF | DFT | HF |
|
−0.257 | 0.243 | ……. | ……. | −0.268 | −0.244 | −0.267 | −0.244 | ……. | .…… | −0.261 | −0.240 | 1C |
0.147 | 0.169 | ……. | ……. | 0.151 | 0.169 | 0.149 | 0.164 | ……. | .…… | 0.148 | 0.163 | 2H |
0.153 | 0.169 | ……. | ……. | 0.128 | 0.138 | 0.119 | 0.137 | …… | .…. | 0.119 | 0.137 | 3H |
0.149 | 0.135 | ……. | ……. | 0.149 | 0.163 | 0.151 | 0.168 | ..…. | ..…. | 0.148 | 0.163 | 4H |
−0.455 | −0.693 | −0.736 | −0.888 | −0.589 | −0.781 | −0.590 | −0.780 | −0.733 | −0.889 | −0.596 | −0.787 | 5N |
…. | .…. | 0.290 | 0.336 | 0.290 | 0.341 | 0.295 | 0.339 | 0.291 | 0.331 | 0.291 | 0.334 | 6H |
…. | ……. | 0.294 | 0.331 | ….. | ……. | ……. | …… | 0.294 | 0.339 | ……. | ……. | 8H |
−0.104 | −0.092 | −0.119 | −0.094 | −0.123 | −0.106 | −0.123 | −0.107 | −0.103 | −0.079 | −0.101 | −0.084 | 8C |
0.148 | 0.144 | 0.124 | 0.169 | 0.123 | 0.153 | 0.121 | 0.173 | 0.118 | 0.147 | 0.116 | 0.174 | 9H |
0.114 | 0.170 | 0.144 | 0.152 | 0.140 | 0.177 | 0.144 | 0.150 | 0.143 | 0.170 | 0.148 | 0.144 | 10H |
−0.234 | −0.274 | −0.228 | −0.275 | −0.229 | −0.292 | −0.220 | −0.244 | −0.307 | −0.315 | −0.239 | −0.276 | 11C |
0.148 | 0.104 | 0.140 | 0.165 | 0.149 | 0.186 | 0.148 | 0.168 | 0.139 | 0.173 | 0.151 | 0.180 | 12H |
0.155 | 0.177 | 0.144 | 0.179 | 0.150 | 0.176 | 0.146 | 0.137 | 0.140 | 0.177 | 0.152 | 0.180 | 13H |
0.099 | 0.109 | −0.274 | −0.266 | 0.130 | 0.120 | 0.103 | 0.100 | …… | …… | 0.005 | 0.120 | 14C |
0.159 | 0.199 | 0.156 | 0.211 | 0.161 | 0.200 | 0.156 | 0.194 | ……. | …….. | 0.160 | 0.202 | 15H |
−0.588 | −0.799 | ….. | ….. | −0.587 | −0.795 | −0.608 | −0.804 | −0.598 | −0.790 | −0.589 | −0.830 | 16O |
……. | ……. | ……. | …… | ……. | …… | …….. | ...... | −0.078 | −0.001 | ….. | …… | 17C |
……. | ……. | ….. | …… | ….. | ….. | ……. | ……. | 0.182 | 0.194 | …… | …… | 18H |
……. | ……. | …… | ….. | …… | ….. | …….. | ……. | 0.180 | 0.194 | ….. | …… | 19H |
−0.257 | −0.230 | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | 20C |
0.147 | 0.166 | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | 21H |
0.149 | 0.168 | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | 22H |
0.116 | 0.135 | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | ……. | 23H |
−0.089 | −0.045 | −0.103 | −0.100 | −0.451 | −0.552 | −0.106 | −0.101 | 0.059 | 0.009 | −0.117 | −0.127 | 24C |
−0.161 | −0.194 | −0.122 | −0.155 | −0.074 | −0.139 | −0.145 | −0.216 | −0.136 | −0.213 | −0.085 | −0.123 | 25C |
−0.150 | −0.214 | −0.106 | −0.214 | −0.047 | −0.107 | −0.148 | −0.214 | −0.152 | −0.213 | −0.160 | −0.214 | 26C |
−0.145 | 0.219 | −0.154 | −0.210 | ……. | …… | −0.145 | −0.224 | −0.123 | −0.148 | −0.144 | −0.215 | 27C |
−0.143 | −0.213 | −0.146 | −0.162 | .….. | .….. | −0.164 | −0.218 | −0.118 | −0.148 | −0.143 | −0.215 | 28C |
−0.133 | −0.216 | −0.240 | −0.312 | −0.299 | −0.391 | −0.133 | −0.195 | −0.017 | −0.206 | −0.160 | −0.214 | 29C |
0.151 | 0.235 | 0.173 | 0.255 | 0.192 | 0.245 | 0.150 | 0.229 | 0.164 | 0.246 | 0.147 | 0.212 | 30H |
0.147 | 0.228 | 0.157 | 0.253 | 0.165 | 0.240 | 0.146 | 0.218 | 0.171 | 0.246 | 0.147 | 0.223 | 31H |
0.146 | 0.221 | 0.160 | 0.236 | 0.169 | 0.253 | 0.145 | 0.219 | 0.175 | 0.266 | 0.148 | 0.223 | 32H |
0.147 | 0.221 | 0.173 | 0.238 | …… | …… | 0.145 | 0.220 | 0.174 | 0.266 | 0.153 | 0.230 | 33H |
0.152 | 0.222 | .….. | .….. | …… | …… | 0.145 | 0.219 | .…. | .…. | 0.152 | 0.233 | 34H |
…… | …… | …… | ……. | 0.380 | 0.453 | ……. | …… | ….. | …… | …… | …. | 35S |
0.279 | 0.355 | −0.133 | −0.127 | 0.266 | 0.340 | 0.283 | 0.353 | 0.285 | 0.336 | 0.311 | 0.440 | 36C |
−0.133 | −0.203 | −0.160 | −0.155 | −0.134 | −0.210 | −0.152 | −0.216 | −0.148 | −0.205 | −0.138 | −0.235 | 37C |
−0.149 | −0.359 | −0.107 | −0.151 | −0.138 | −0.219 | −0.141 | −0.210 | −0.144 | −0.206 | −0.155 | −0.250 | 38C |