GENERAL INFO
| Title: | Fenpyroximate_E_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346315 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.339032 |
| O1 | C15 | 1.375032 |
| O2 | N7 | 1.364197 |
| O2 | C16 | 1.417981 |
| O3 | C27 | 1.326716 |
| O3 | H46 | 0.969664 |
| O4 | C27 | 1.208952 |
| N5 | C12 | 1.442950 |
| N5 | C9 | 1.341247 |
| N5 | N6 | 1.337886 |
| N6 | C10 | 1.312956 |
| N7 | C13 | 1.271909 |
| C8 | C10 | 1.420516 |
| C8 | C13 | 1.447061 |
| C8 | C9 | 1.387634 |
| C10 | C11 | 1.487071 |
| C11 | H30 | 1.091356 |
| C11 | H28 | 1.088973 |
| C11 | H29 | 1.090855 |
| C12 | H31 | 1.087910 |
| C12 | H32 | 1.090059 |
| C12 | H33 | 1.086210 |
| C13 | H34 | 1.085308 |
| C14 | C16 | 1.498581 |
| C14 | C17 | 1.389305 |
| C14 | C18 | 1.393831 |
| C15 | C22 | 1.386838 |
| C15 | C23 | 1.388062 |
| C16 | H35 | 1.094847 |
| C16 | H36 | 1.094989 |
| C17 | H37 | 1.083110 |
| C17 | C20 | 1.386272 |
| C18 | C21 | 1.380715 |
| C18 | H38 | 1.082845 |
| C19 | C21 | 1.394359 |
| C19 | C20 | 1.391664 |
| C19 | C27 | 1.479924 |
| C20 | H39 | 1.081345 |
| C21 | H40 | 1.081717 |
| C22 | H41 | 1.082887 |
| C22 | C24 | 1.389587 |
| C23 | H42 | 1.082938 |
| C23 | C25 | 1.385419 |
| C24 | C26 | 1.385831 |
| C24 | H43 | 1.082334 |
| C25 | H44 | 1.082401 |
| C25 | C26 | 1.389421 |
| C26 | H45 | 1.081991 |
Solvation input
| CPCM Dielectric | -0.03653347Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79059622 | Eh |
| Nuclear Repulsion | 2486.83182925 | Eh |
| Electronic Energy | -3725.62242547 | Eh |
| One Electron Energy | -6630.92867265 | Eh |
| Two Electron Energy | 2905.30624718 | Eh |
| Potential Energy | -2472.41881826 | Eh |
| Kinetic Energy | 1233.62822203 | Eh |
| Virial Ratio | 2.00418471 | |
| Dispersion correction | -0.027610266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.86604 | -9.06407 | -0.19803 |
| y | -1.55855 | 0.78320 | -0.77535 |
| z | -1.83414 | 2.66419 | 0.83005 |
| μ [Debye] | 2.93065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79059622 | Eh |
| Final Single Point Energy | -1238.81820649 | |
| CPCM Dielectric | -0.03653347 | Eh |
| Nuclear Repulsion | 2486.83182925 | Eh |
| Dispersion correction | -0.027610266 | Eh |
Report data
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