GENERAL INFO
| Title: | picarbutrazox_Z_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400939 |
| 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 | 1.324653 |
| O1 | C11 | 1.458833 |
| O2 | N7 | 1.352687 |
| O2 | C20 | 1.421380 |
| O3 | C15 | 1.210117 |
| N4 | C15 | 1.364861 |
| N4 | H40 | 1.011277 |
| N4 | C16 | 1.387556 |
| N5 | C17 | 1.324374 |
| N5 | C16 | 1.328691 |
| N6 | C22 | 1.336056 |
| N6 | N9 | 1.321012 |
| N6 | C30 | 1.446200 |
| N7 | C18 | 1.273595 |
| N8 | N10 | 1.327930 |
| N8 | C22 | 1.311766 |
| N9 | N10 | 1.275608 |
| C11 | C12 | 1.522245 |
| C11 | C14 | 1.522500 |
| C11 | C13 | 1.522099 |
| C12 | H31 | 1.091355 |
| C12 | H32 | 1.089748 |
| C12 | H33 | 1.091322 |
| C13 | H34 | 1.090850 |
| C13 | H35 | 1.091321 |
| C13 | H36 | 1.088292 |
| C14 | H38 | 1.091427 |
| C14 | H37 | 1.090823 |
| C14 | H39 | 1.087974 |
| C16 | C21 | 1.394953 |
| C17 | C23 | 1.387596 |
| C17 | C20 | 1.504871 |
| C18 | C19 | 1.472483 |
| C18 | C22 | 1.471973 |
| C19 | C26 | 1.393820 |
| C19 | C25 | 1.398037 |
| C20 | H41 | 1.091324 |
| C20 | H42 | 1.092537 |
| C21 | C24 | 1.383866 |
| C21 | H43 | 1.076921 |
| C23 | H44 | 1.081746 |
| C23 | C24 | 1.384817 |
| C24 | H45 | 1.082327 |
| C25 | H46 | 1.081944 |
| C25 | C27 | 1.382838 |
| C26 | C28 | 1.387949 |
| C26 | H47 | 1.082151 |
| C27 | C29 | 1.390363 |
| C27 | H48 | 1.082247 |
| C28 | C29 | 1.385946 |
| C28 | H49 | 1.082132 |
| C29 | H50 | 1.082290 |
| C30 | H53 | 1.086018 |
| C30 | H51 | 1.086061 |
| C30 | H52 | 1.087226 |
Solvation input
| CPCM Dielectric | -0.04067195Eh |
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 | -1385.00051710 | Eh |
| Nuclear Repulsion | 2780.10757237 | Eh |
| Electronic Energy | -4165.10808946 | Eh |
| One Electron Energy | -7409.97404426 | Eh |
| Two Electron Energy | 3244.86595480 | Eh |
| Potential Energy | -2764.22673519 | Eh |
| Kinetic Energy | 1379.22621809 | Eh |
| Virial Ratio | 2.00418662 | |
| Dispersion correction | -0.025114853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.11691 | 35.23417 | -1.88274 |
| y | 15.44984 | -14.11317 | 1.33667 |
| z | 0.69330 | -3.12557 | -2.43227 |
| μ [Debye] | 8.52444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0005171 | Eh |
| Final Single Point Energy | -1385.02563195 | |
| CPCM Dielectric | -0.04067195 | Eh |
| Nuclear Repulsion | 2780.10757237 | Eh |
| Dispersion correction | -0.025114853 | Eh |
Report data
This HTML file
