GENERAL INFO
| Title: | picarbutrazox_E_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401330 |
| 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 | 1.324102 |
| O1 | C11 | 1.459024 |
| O2 | C20 | 1.421690 |
| O2 | N7 | 1.346378 |
| O3 | C15 | 1.210014 |
| N4 | C15 | 1.365027 |
| N4 | C16 | 1.387383 |
| N4 | H40 | 1.011344 |
| N5 | C16 | 1.328772 |
| N5 | C17 | 1.324723 |
| N6 | N9 | 1.322360 |
| N6 | C22 | 1.340956 |
| N6 | C30 | 1.448357 |
| N7 | C18 | 1.274008 |
| N8 | N10 | 1.325497 |
| N8 | C22 | 1.313536 |
| N9 | N10 | 1.275463 |
| C11 | C12 | 1.522478 |
| C11 | C13 | 1.522185 |
| C11 | C14 | 1.522026 |
| C12 | H33 | 1.088148 |
| C12 | H31 | 1.090857 |
| C12 | H32 | 1.091457 |
| C13 | H36 | 1.091362 |
| C13 | H35 | 1.089742 |
| C13 | H34 | 1.091319 |
| C14 | H37 | 1.090851 |
| C14 | H39 | 1.091429 |
| C14 | H38 | 1.088177 |
| C16 | C21 | 1.395071 |
| C17 | C20 | 1.504828 |
| C17 | C23 | 1.387650 |
| C18 | C19 | 1.478073 |
| C18 | C22 | 1.460297 |
| C19 | C25 | 1.393215 |
| C19 | C26 | 1.393228 |
| C20 | H42 | 1.091473 |
| C20 | H41 | 1.092645 |
| C21 | H43 | 1.076881 |
| C21 | C24 | 1.383918 |
| C23 | H44 | 1.081727 |
| C23 | C24 | 1.385054 |
| C24 | H45 | 1.082420 |
| C25 | C27 | 1.386598 |
| C25 | H46 | 1.082046 |
| C26 | C28 | 1.386161 |
| C26 | H47 | 1.082534 |
| C27 | H48 | 1.082122 |
| C27 | C29 | 1.388012 |
| C28 | H49 | 1.082111 |
| C28 | C29 | 1.388037 |
| C29 | H50 | 1.082413 |
| C30 | H53 | 1.086686 |
| C30 | H51 | 1.085911 |
| C30 | H52 | 1.085636 |
Solvation input
| CPCM Dielectric | -0.03954831Eh |
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 | -1385.00140439 | Eh |
| Nuclear Repulsion | 2792.85341570 | Eh |
| Electronic Energy | -4177.85482008 | Eh |
| One Electron Energy | -7434.91595088 | Eh |
| Two Electron Energy | 3257.06113080 | Eh |
| Potential Energy | -2764.23585346 | Eh |
| Kinetic Energy | 1379.23444907 | Eh |
| Virial Ratio | 2.00418127 | |
| Dispersion correction | -0.025884294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.33516 | 28.87584 | -0.45932 |
| y | 12.18196 | -10.45644 | 1.72551 |
| z | -19.17434 | 16.43949 | -2.73486 |
| μ [Debye] | 8.30192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00140439 | Eh |
| Final Single Point Energy | -1385.02728868 | |
| CPCM Dielectric | -0.03954831 | Eh |
| Nuclear Repulsion | 2792.8534157 | Eh |
| Dispersion correction | -0.025884294 | Eh |
Report data
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