GENERAL INFO
| Title: | picarbutrazox_E_CONF257_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401362 |
| 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 | C11 | 1.457907 |
| O1 | C15 | 1.325226 |
| O2 | C20 | 1.411224 |
| O2 | N7 | 1.352412 |
| O3 | C15 | 1.210187 |
| N4 | C15 | 1.363716 |
| N4 | H40 | 1.012156 |
| N4 | C16 | 1.387203 |
| N5 | C17 | 1.321810 |
| N5 | C16 | 1.326988 |
| N6 | C30 | 1.447486 |
| N6 | N9 | 1.322713 |
| N6 | C22 | 1.340767 |
| N7 | C18 | 1.274163 |
| N8 | N10 | 1.324922 |
| N8 | C22 | 1.314183 |
| N9 | N10 | 1.275397 |
| C11 | C13 | 1.522069 |
| C11 | C14 | 1.522052 |
| C11 | C12 | 1.522448 |
| C12 | H31 | 1.089894 |
| C12 | H32 | 1.091711 |
| C12 | H33 | 1.091598 |
| C13 | H36 | 1.091494 |
| C13 | H35 | 1.090956 |
| C13 | H34 | 1.088086 |
| C14 | H38 | 1.089248 |
| C14 | H39 | 1.091438 |
| C14 | H37 | 1.092517 |
| C16 | C21 | 1.394784 |
| C17 | C23 | 1.387144 |
| C17 | C20 | 1.508688 |
| C18 | C22 | 1.458689 |
| C18 | C19 | 1.480128 |
| C19 | C26 | 1.390838 |
| C19 | C25 | 1.392985 |
| C20 | H41 | 1.092435 |
| C20 | H42 | 1.094372 |
| C21 | H43 | 1.077244 |
| C21 | C24 | 1.384978 |
| C23 | H44 | 1.082140 |
| C23 | C24 | 1.385922 |
| C24 | H45 | 1.082444 |
| C25 | H46 | 1.083253 |
| C25 | C27 | 1.386610 |
| C26 | H47 | 1.082724 |
| C26 | C28 | 1.388112 |
| C27 | H48 | 1.082674 |
| C27 | C29 | 1.388928 |
| C28 | C29 | 1.388111 |
| C28 | H49 | 1.082539 |
| C29 | H50 | 1.082569 |
| C30 | H53 | 1.085696 |
| C30 | H51 | 1.086483 |
| C30 | H52 | 1.086602 |
Solvation input
| CPCM Dielectric | -0.04232013Eh |
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 | -1384.99846669 | Eh |
| Nuclear Repulsion | 2937.87874599 | Eh |
| Electronic Energy | -4322.87721268 | Eh |
| One Electron Energy | -7725.78773170 | Eh |
| Two Electron Energy | 3402.91051903 | Eh |
| Potential Energy | -2764.21693246 | Eh |
| Kinetic Energy | 1379.21846577 | Eh |
| Virial Ratio | 2.00419078 | |
| Dispersion correction | -0.027861369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.22897 | 23.49441 | 1.26545 |
| y | 16.90856 | -15.08365 | 1.82491 |
| z | -6.75244 | 5.26956 | -1.48289 |
| μ [Debye] | 6.78742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99846669 | Eh |
| Final Single Point Energy | -1385.02632806 | |
| CPCM Dielectric | -0.04232013 | Eh |
| Nuclear Repulsion | 2937.87874599 | Eh |
| Dispersion correction | -0.027861369 | Eh |
Report data
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