GENERAL INFO
| Title: | picarbutrazox_E_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401329 |
| 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 | 1.324559 |
| O1 | C11 | 1.459307 |
| O2 | C20 | 1.423893 |
| O2 | N7 | 1.345329 |
| O3 | C15 | 1.209998 |
| N4 | C15 | 1.365430 |
| N4 | C16 | 1.387290 |
| N4 | H40 | 1.011421 |
| N5 | C17 | 1.328378 |
| N5 | C16 | 1.325039 |
| N6 | C30 | 1.447691 |
| N6 | N9 | 1.323135 |
| N6 | C22 | 1.341975 |
| N7 | C18 | 1.274369 |
| N8 | C22 | 1.314016 |
| N8 | N10 | 1.325210 |
| N9 | N10 | 1.274449 |
| C11 | C13 | 1.521710 |
| C11 | C14 | 1.522672 |
| C11 | C12 | 1.522157 |
| C12 | H33 | 1.091433 |
| C12 | H31 | 1.089820 |
| C12 | H32 | 1.091347 |
| C13 | H35 | 1.087298 |
| C13 | H34 | 1.090935 |
| C13 | H36 | 1.090073 |
| C14 | H39 | 1.090470 |
| C14 | H38 | 1.087459 |
| C14 | H37 | 1.091283 |
| C16 | C21 | 1.399225 |
| C17 | C23 | 1.383519 |
| C17 | C20 | 1.502106 |
| C18 | C22 | 1.459184 |
| C18 | C19 | 1.479885 |
| C19 | C26 | 1.393346 |
| C19 | C25 | 1.392370 |
| C20 | H41 | 1.090587 |
| C20 | H42 | 1.092875 |
| C21 | H43 | 1.076754 |
| C21 | C24 | 1.380272 |
| C23 | H44 | 1.081574 |
| C23 | C24 | 1.388573 |
| C24 | H45 | 1.082418 |
| C25 | H46 | 1.082256 |
| C25 | C27 | 1.386741 |
| C26 | H47 | 1.082860 |
| C26 | C28 | 1.386465 |
| C27 | C29 | 1.387769 |
| C27 | H48 | 1.082257 |
| C28 | H49 | 1.082222 |
| C28 | C29 | 1.388556 |
| C29 | H50 | 1.082465 |
| C30 | H53 | 1.086652 |
| C30 | H51 | 1.085470 |
| C30 | H52 | 1.085922 |
Solvation input
| CPCM Dielectric | -0.04171380Eh |
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 | -1385.00120683 | Eh |
| Nuclear Repulsion | 2814.06334118 | Eh |
| Electronic Energy | -4199.06454801 | Eh |
| One Electron Energy | -7477.84278269 | Eh |
| Two Electron Energy | 3278.77823467 | Eh |
| Potential Energy | -2764.24282239 | Eh |
| Kinetic Energy | 1379.24161556 | Eh |
| Virial Ratio | 2.00417591 | |
| Dispersion correction | -0.025416787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.64109 | 33.04236 | -1.59873 |
| y | 3.25804 | -4.72601 | -1.46797 |
| z | -8.55793 | 6.07549 | -2.48243 |
| μ [Debye] | 8.38153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00120683 | Eh |
| Final Single Point Energy | -1385.02662362 | |
| CPCM Dielectric | -0.0417138 | Eh |
| Nuclear Repulsion | 2814.06334118 | Eh |
| Dispersion correction | -0.025416787 | Eh |
Report data
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