GENERAL INFO
| Title: | picarbutrazox_E_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401253 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324472 |
| O1 | C11 | 1.459634 |
| O2 | C20 | 1.422761 |
| O2 | N7 | 1.347186 |
| O3 | C15 | 1.209852 |
| N4 | H40 | 1.011367 |
| N4 | C16 | 1.387432 |
| N4 | C15 | 1.364759 |
| N5 | C17 | 1.324923 |
| N5 | C16 | 1.328978 |
| N6 | C22 | 1.341053 |
| N6 | N9 | 1.323068 |
| N6 | C30 | 1.448241 |
| N7 | C18 | 1.274060 |
| N8 | N10 | 1.325595 |
| N8 | C22 | 1.314099 |
| N9 | N10 | 1.275197 |
| C11 | C13 | 1.522280 |
| C11 | C14 | 1.521996 |
| C11 | C12 | 1.522315 |
| C12 | H33 | 1.091337 |
| C12 | H31 | 1.089846 |
| C12 | H32 | 1.091437 |
| C13 | H34 | 1.087794 |
| C13 | H35 | 1.090612 |
| C13 | H36 | 1.091344 |
| C14 | H38 | 1.087959 |
| C14 | H39 | 1.090522 |
| C14 | H37 | 1.091098 |
| C16 | C21 | 1.395241 |
| C17 | C20 | 1.504091 |
| C17 | C23 | 1.387564 |
| C18 | C19 | 1.478692 |
| C18 | C22 | 1.459429 |
| C19 | C26 | 1.392778 |
| C19 | C25 | 1.392983 |
| C20 | H42 | 1.091090 |
| C20 | H41 | 1.092377 |
| C21 | H43 | 1.076849 |
| C21 | C24 | 1.383820 |
| C23 | H44 | 1.081844 |
| C23 | C24 | 1.384618 |
| C24 | H45 | 1.082344 |
| C25 | C27 | 1.386527 |
| C25 | H46 | 1.082305 |
| C26 | C28 | 1.386331 |
| C26 | H47 | 1.082701 |
| C27 | C29 | 1.388319 |
| C27 | H48 | 1.082253 |
| C28 | H49 | 1.082245 |
| C28 | C29 | 1.388198 |
| C29 | H50 | 1.082415 |
| C30 | H53 | 1.086436 |
| C30 | H52 | 1.085615 |
| C30 | H51 | 1.086124 |
Solvation input
| CPCM Dielectric | -0.03973636Eh |
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 | -1385.00130793 | Eh |
| Nuclear Repulsion | 2799.05149845 | Eh |
| Electronic Energy | -4184.05280637 | Eh |
| One Electron Energy | -7447.42655174 | Eh |
| Two Electron Energy | 3263.37374537 | Eh |
| Potential Energy | -2764.23781056 | Eh |
| Kinetic Energy | 1379.23650264 | Eh |
| Virial Ratio | 2.00417971 | |
| Dispersion correction | -0.025558469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.79900 | 28.39533 | -0.40368 |
| y | 12.72896 | -11.03477 | 1.69419 |
| z | -17.31125 | 14.65487 | -2.65638 |
| μ [Debye] | 8.07379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00130793 | Eh |
| Final Single Point Energy | -1385.02686639 | |
| CPCM Dielectric | -0.03973636 | Eh |
| Nuclear Repulsion | 2799.05149845 | Eh |
| Dispersion correction | -0.025558469 | Eh |
Report data
This HTML file
