GENERAL INFO
| Title: | Fenpyroximate_E_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346283 |
| 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 | 1.339795 |
| O1 | C15 | 1.375816 |
| O2 | N7 | 1.362944 |
| O2 | C16 | 1.415947 |
| O3 | C27 | 1.326002 |
| O3 | H46 | 0.969624 |
| O4 | C27 | 1.208979 |
| N5 | C9 | 1.341726 |
| N5 | N6 | 1.338728 |
| N5 | C12 | 1.442827 |
| N6 | C10 | 1.315328 |
| N7 | C13 | 1.272335 |
| C8 | C9 | 1.382945 |
| C8 | C10 | 1.415956 |
| C8 | C13 | 1.450567 |
| C10 | C11 | 1.486446 |
| C11 | H29 | 1.090980 |
| C11 | H28 | 1.089055 |
| C11 | H30 | 1.091602 |
| C12 | H32 | 1.086115 |
| C12 | H33 | 1.088238 |
| C12 | H31 | 1.089902 |
| C13 | H34 | 1.085151 |
| C14 | C17 | 1.393886 |
| C14 | C18 | 1.389424 |
| C14 | C16 | 1.502584 |
| C15 | C22 | 1.386594 |
| C15 | C23 | 1.387060 |
| C16 | H36 | 1.093313 |
| C16 | H35 | 1.092545 |
| C17 | H37 | 1.083073 |
| C17 | C20 | 1.383048 |
| C18 | C21 | 1.384692 |
| C18 | H38 | 1.083233 |
| C19 | C21 | 1.391041 |
| C19 | C20 | 1.395691 |
| C19 | C27 | 1.480779 |
| C20 | H39 | 1.081476 |
| C21 | H40 | 1.081823 |
| C22 | C24 | 1.389228 |
| C22 | H41 | 1.082673 |
| C23 | H42 | 1.082646 |
| C23 | C25 | 1.385795 |
| C24 | H43 | 1.082387 |
| C24 | C26 | 1.387145 |
| C25 | C26 | 1.388880 |
| C25 | H44 | 1.082494 |
| C26 | H45 | 1.081887 |
Solvation input
| CPCM Dielectric | -0.03536305Eh |
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 | -1238.78976137 | Eh |
| Nuclear Repulsion | 2503.42277874 | Eh |
| Electronic Energy | -3742.21254012 | Eh |
| One Electron Energy | -6663.98801506 | Eh |
| Two Electron Energy | 2921.77547495 | Eh |
| Potential Energy | -2472.42041816 | Eh |
| Kinetic Energy | 1233.63065678 | Eh |
| Virial Ratio | 2.00418205 | |
| Dispersion correction | -0.028246771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.08703 | -9.78649 | 0.30054 |
| y | -1.81482 | 1.48806 | -0.32676 |
| z | -4.47444 | 4.62543 | 0.15099 |
| μ [Debye] | 1.19193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.78976137 | Eh |
| Final Single Point Energy | -1238.81800814 | |
| CPCM Dielectric | -0.03536305 | Eh |
| Nuclear Repulsion | 2503.42277874 | Eh |
| Dispersion correction | -0.028246771 | Eh |
Report data
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