GENERAL INFO
| Title: | picarbutrazox_E_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401392 |
| 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 | 1.324243 |
| O1 | C11 | 1.458980 |
| O2 | N7 | 1.347201 |
| O2 | C20 | 1.419710 |
| O3 | C15 | 1.210015 |
| N4 | C15 | 1.364816 |
| N4 | H40 | 1.011298 |
| N4 | C16 | 1.387093 |
| N5 | C16 | 1.328084 |
| N5 | C17 | 1.324460 |
| N6 | C22 | 1.341604 |
| N6 | N9 | 1.323003 |
| N6 | C30 | 1.448279 |
| N7 | C18 | 1.273635 |
| N8 | C22 | 1.314038 |
| N8 | N10 | 1.325335 |
| N9 | N10 | 1.274759 |
| C11 | C12 | 1.522351 |
| C11 | C14 | 1.522240 |
| C11 | C13 | 1.521986 |
| C12 | H33 | 1.091511 |
| C12 | H32 | 1.087900 |
| C12 | H31 | 1.090816 |
| C13 | H36 | 1.091409 |
| C13 | H34 | 1.090817 |
| C13 | H35 | 1.088151 |
| C14 | H38 | 1.091344 |
| C14 | H39 | 1.091358 |
| C14 | H37 | 1.089815 |
| C16 | C21 | 1.394988 |
| C17 | C23 | 1.387361 |
| C17 | C20 | 1.504390 |
| C18 | C22 | 1.459394 |
| C18 | C19 | 1.480267 |
| C19 | C25 | 1.392334 |
| C19 | C26 | 1.392198 |
| C20 | H41 | 1.091782 |
| C20 | H42 | 1.093180 |
| C21 | C24 | 1.383740 |
| C21 | H43 | 1.076949 |
| C23 | C24 | 1.385383 |
| C23 | H44 | 1.081405 |
| C24 | H45 | 1.082359 |
| C25 | H46 | 1.082574 |
| C25 | C27 | 1.386653 |
| C26 | C28 | 1.386555 |
| C26 | H47 | 1.082351 |
| C27 | H48 | 1.082198 |
| C27 | C29 | 1.388178 |
| C28 | H49 | 1.082208 |
| C28 | C29 | 1.388022 |
| C29 | H50 | 1.082390 |
| C30 | H52 | 1.086128 |
| C30 | H53 | 1.086785 |
| C30 | H51 | 1.085673 |
Solvation input
| CPCM Dielectric | -0.03982089Eh |
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 | -1385.00088812 | Eh |
| Nuclear Repulsion | 2773.45994174 | Eh |
| Electronic Energy | -4158.46082986 | Eh |
| One Electron Energy | -7396.13047245 | Eh |
| Two Electron Energy | 3237.66964260 | Eh |
| Potential Energy | -2764.23712353 | Eh |
| Kinetic Energy | 1379.23623542 | Eh |
| Virial Ratio | 2.00417960 | |
| Dispersion correction | -0.025542601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.53761 | 30.32089 | -1.21672 |
| y | 17.99124 | -14.85641 | 3.13483 |
| z | -13.18915 | 12.75550 | -0.43365 |
| μ [Debye] | 8.61802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00088812 | Eh |
| Final Single Point Energy | -1385.02643072 | |
| CPCM Dielectric | -0.03982089 | Eh |
| Nuclear Repulsion | 2773.45994174 | Eh |
| Dispersion correction | -0.025542601 | Eh |
Report data
This HTML file
