GENERAL INFO
| Title: | picarbutrazox_Z_CONF444_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400884 |
| 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 | 1.324165 |
| O1 | C11 | 1.458629 |
| O2 | C20 | 1.428234 |
| O2 | N7 | 1.348527 |
| O3 | C15 | 1.209915 |
| N4 | C15 | 1.365349 |
| N4 | H40 | 1.011254 |
| N4 | C16 | 1.387162 |
| N5 | C16 | 1.327060 |
| N5 | C17 | 1.327216 |
| N6 | C30 | 1.446562 |
| N6 | N9 | 1.321450 |
| N6 | C22 | 1.336610 |
| N7 | C18 | 1.275267 |
| N8 | N10 | 1.329120 |
| N8 | C22 | 1.311480 |
| N9 | N10 | 1.274646 |
| C11 | C12 | 1.521808 |
| C11 | C13 | 1.522419 |
| C11 | C14 | 1.522099 |
| C12 | H32 | 1.088121 |
| C12 | H33 | 1.090811 |
| C12 | H31 | 1.091303 |
| C13 | H34 | 1.091383 |
| C13 | H36 | 1.089826 |
| C13 | H35 | 1.091451 |
| C14 | H38 | 1.091478 |
| C14 | H39 | 1.090841 |
| C14 | H37 | 1.088087 |
| C16 | C21 | 1.397099 |
| C17 | C23 | 1.385225 |
| C17 | C20 | 1.499791 |
| C18 | C22 | 1.474200 |
| C18 | C19 | 1.474301 |
| C19 | C26 | 1.398891 |
| C19 | C25 | 1.394432 |
| C20 | H42 | 1.091839 |
| C20 | H41 | 1.092791 |
| C21 | C24 | 1.382057 |
| C21 | H43 | 1.076975 |
| C23 | C24 | 1.386648 |
| C23 | H44 | 1.081663 |
| C24 | H45 | 1.082203 |
| C25 | C27 | 1.388284 |
| C25 | H46 | 1.081249 |
| C26 | C28 | 1.382861 |
| C26 | H47 | 1.081751 |
| C27 | C29 | 1.385357 |
| C27 | H48 | 1.082239 |
| C28 | H49 | 1.082365 |
| C28 | C29 | 1.390344 |
| C29 | H50 | 1.082323 |
| C30 | H52 | 1.087937 |
| C30 | H53 | 1.086415 |
| C30 | H51 | 1.086420 |
Solvation input
| CPCM Dielectric | -0.03853471Eh |
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 | -1384.99946127 | Eh |
| Nuclear Repulsion | 2745.55306672 | Eh |
| Electronic Energy | -4130.55252799 | Eh |
| One Electron Energy | -7340.44264683 | Eh |
| Two Electron Energy | 3209.89011883 | Eh |
| Potential Energy | -2764.21381090 | Eh |
| Kinetic Energy | 1379.21434963 | Eh |
| Virial Ratio | 2.00419450 | |
| Dispersion correction | -0.024429140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.21216 | 33.83156 | -1.38060 |
| y | 0.79253 | -0.69573 | 0.09680 |
| z | -12.30257 | 9.17802 | -3.12456 |
| μ [Debye] | 8.68622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99946127 | Eh |
| Final Single Point Energy | -1385.02389041 | |
| CPCM Dielectric | -0.03853471 | Eh |
| Nuclear Repulsion | 2745.55306672 | Eh |
| Dispersion correction | -0.024429140 | Eh |
Report data
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