GENERAL INFO
| Title: | picarbutrazox_Z_CONF253_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400941 |
| 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 | 1.324556 |
| O1 | C11 | 1.459073 |
| O2 | N7 | 1.352478 |
| O2 | C20 | 1.420017 |
| O3 | C15 | 1.210066 |
| N4 | C15 | 1.365010 |
| N4 | H40 | 1.011242 |
| N4 | C16 | 1.387538 |
| N5 | C17 | 1.324539 |
| N5 | C16 | 1.328485 |
| N6 | C22 | 1.335155 |
| N6 | C30 | 1.445495 |
| N6 | N9 | 1.321712 |
| N7 | C18 | 1.273564 |
| N8 | C22 | 1.311131 |
| N8 | N10 | 1.329710 |
| N9 | N10 | 1.274416 |
| C11 | C12 | 1.522248 |
| C11 | C14 | 1.521804 |
| C11 | C13 | 1.522292 |
| C12 | H32 | 1.091387 |
| C12 | H33 | 1.089797 |
| C12 | H31 | 1.091379 |
| C13 | H36 | 1.090845 |
| C13 | H34 | 1.091461 |
| C13 | H35 | 1.087969 |
| C14 | H37 | 1.091437 |
| C14 | H39 | 1.090900 |
| C14 | H38 | 1.088410 |
| C16 | C21 | 1.395050 |
| C17 | C23 | 1.387512 |
| C17 | C20 | 1.504784 |
| C18 | C19 | 1.473956 |
| C18 | C22 | 1.474211 |
| C19 | C26 | 1.398446 |
| C19 | C25 | 1.394222 |
| C20 | H41 | 1.091750 |
| C20 | H42 | 1.092711 |
| C21 | C24 | 1.383717 |
| C21 | H43 | 1.076798 |
| C23 | H44 | 1.081423 |
| C23 | C24 | 1.384911 |
| C24 | H45 | 1.082369 |
| C25 | C27 | 1.387889 |
| C25 | H46 | 1.081641 |
| C26 | C28 | 1.383183 |
| C26 | H47 | 1.081972 |
| C27 | H48 | 1.082163 |
| C27 | C29 | 1.386280 |
| C28 | C29 | 1.389921 |
| C28 | H49 | 1.082278 |
| C29 | H50 | 1.082392 |
| C30 | H51 | 1.086329 |
| C30 | H53 | 1.087495 |
| C30 | H52 | 1.085992 |
Solvation input
| CPCM Dielectric | -0.04094709Eh |
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 | -1384.99930854 | Eh |
| Nuclear Repulsion | 2767.28705458 | Eh |
| Electronic Energy | -4152.28636312 | Eh |
| One Electron Energy | -7383.67995305 | Eh |
| Two Electron Energy | 3231.39358993 | Eh |
| Potential Energy | -2764.22085945 | Eh |
| Kinetic Energy | 1379.22155091 | Eh |
| Virial Ratio | 2.00418914 | |
| Dispersion correction | -0.025448960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.10103 | 36.80499 | -2.29604 |
| y | 10.59388 | -10.47961 | 0.11428 |
| z | 14.11168 | -12.03510 | 2.07658 |
| μ [Debye] | 7.87426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99930854 | Eh |
| Final Single Point Energy | -1385.0247575 | |
| CPCM Dielectric | -0.04094709 | Eh |
| Nuclear Repulsion | 2767.28705458 | Eh |
| Dispersion correction | -0.025448960 | Eh |
Report data
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