GENERAL INFO
| Title: | picarbutrazox_Z_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400984 |
| 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 | 1.324043 |
| O1 | C11 | 1.459462 |
| O2 | N7 | 1.349771 |
| O2 | C20 | 1.426681 |
| O3 | C15 | 1.209810 |
| N4 | C15 | 1.366197 |
| N4 | C16 | 1.388156 |
| N4 | H40 | 1.011461 |
| N5 | C17 | 1.328896 |
| N5 | C16 | 1.326073 |
| N6 | N9 | 1.321621 |
| N6 | C30 | 1.445727 |
| N6 | C22 | 1.335817 |
| N7 | C18 | 1.273983 |
| N8 | N10 | 1.329701 |
| N8 | C22 | 1.311032 |
| N9 | N10 | 1.274336 |
| C11 | C13 | 1.522101 |
| C11 | C14 | 1.522048 |
| C11 | C12 | 1.522486 |
| C12 | H31 | 1.090818 |
| C12 | H32 | 1.087961 |
| C12 | H33 | 1.091481 |
| C13 | H36 | 1.091403 |
| C13 | H34 | 1.090804 |
| C13 | H35 | 1.088136 |
| C14 | H38 | 1.089822 |
| C14 | H37 | 1.091365 |
| C14 | H39 | 1.091344 |
| C16 | C21 | 1.398254 |
| C17 | C23 | 1.384482 |
| C17 | C20 | 1.501517 |
| C18 | C22 | 1.473408 |
| C18 | C19 | 1.474398 |
| C19 | C25 | 1.398131 |
| C19 | C26 | 1.394182 |
| C20 | H42 | 1.089457 |
| C20 | H41 | 1.092136 |
| C21 | C24 | 1.380988 |
| C21 | H43 | 1.076768 |
| C23 | H44 | 1.081168 |
| C23 | C24 | 1.387880 |
| C24 | H45 | 1.082216 |
| C25 | H46 | 1.081783 |
| C25 | C27 | 1.383182 |
| C26 | H47 | 1.081643 |
| C26 | C28 | 1.387966 |
| C27 | C29 | 1.389922 |
| C27 | H48 | 1.082317 |
| C28 | H49 | 1.082191 |
| C28 | C29 | 1.386062 |
| C29 | H50 | 1.082360 |
| C30 | H52 | 1.085971 |
| C30 | H53 | 1.086042 |
| C30 | H51 | 1.087244 |
Solvation input
| CPCM Dielectric | -0.03819081Eh |
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 | -1384.99992469 | Eh |
| Nuclear Repulsion | 2798.57817016 | Eh |
| Electronic Energy | -4183.57809485 | Eh |
| One Electron Energy | -7446.14527868 | Eh |
| Two Electron Energy | 3262.56718382 | Eh |
| Potential Energy | -2764.22842328 | Eh |
| Kinetic Energy | 1379.22849859 | Eh |
| Virial Ratio | 2.00418453 | |
| Dispersion correction | -0.025769480 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.19567 | 34.07659 | -2.11908 |
| y | 4.07076 | -4.03175 | 0.03900 |
| z | 13.10280 | -10.71489 | 2.38791 |
| μ [Debye] | 8.11552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99992469 | Eh |
| Final Single Point Energy | -1385.02569417 | |
| CPCM Dielectric | -0.03819081 | Eh |
| Nuclear Repulsion | 2798.57817016 | Eh |
| Dispersion correction | -0.025769480 | Eh |
Report data
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