GENERAL INFO
| Title: | picarbutrazox_E_CONF237_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401375 |
| 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 | 1.324387 |
| O1 | C11 | 1.458273 |
| O2 | C20 | 1.413879 |
| O2 | N7 | 1.348830 |
| O3 | C15 | 1.209784 |
| N4 | C15 | 1.365433 |
| N4 | C16 | 1.386864 |
| N4 | H40 | 1.011215 |
| N5 | C16 | 1.325976 |
| N5 | C17 | 1.326079 |
| N6 | C30 | 1.447734 |
| N6 | C22 | 1.341253 |
| N6 | N9 | 1.322811 |
| N7 | C18 | 1.275130 |
| N8 | N10 | 1.325192 |
| N8 | C22 | 1.314047 |
| N9 | N10 | 1.275161 |
| C11 | C12 | 1.522213 |
| C11 | C13 | 1.522181 |
| C11 | C14 | 1.521891 |
| C12 | H31 | 1.091183 |
| C12 | H33 | 1.090477 |
| C12 | H32 | 1.087927 |
| C13 | H35 | 1.091466 |
| C13 | H36 | 1.089821 |
| C13 | H34 | 1.091445 |
| C14 | H39 | 1.091421 |
| C14 | H37 | 1.090583 |
| C14 | H38 | 1.088037 |
| C16 | C21 | 1.396439 |
| C17 | C23 | 1.385784 |
| C17 | C20 | 1.504136 |
| C18 | C19 | 1.479938 |
| C18 | C22 | 1.459098 |
| C19 | C26 | 1.392811 |
| C19 | C25 | 1.393108 |
| C20 | H42 | 1.092365 |
| C20 | H41 | 1.093546 |
| C21 | C24 | 1.381833 |
| C21 | H43 | 1.076853 |
| C23 | H44 | 1.080662 |
| C23 | C24 | 1.387618 |
| C24 | H45 | 1.082344 |
| C25 | H46 | 1.082461 |
| C25 | C27 | 1.386605 |
| C26 | C28 | 1.386696 |
| C26 | H47 | 1.082671 |
| C27 | C29 | 1.388637 |
| C27 | H48 | 1.082392 |
| C28 | H49 | 1.082252 |
| C28 | C29 | 1.387975 |
| C29 | H50 | 1.082447 |
| C30 | H51 | 1.086577 |
| C30 | H53 | 1.086366 |
| C30 | H52 | 1.085432 |
Solvation input
| CPCM Dielectric | -0.03967065Eh |
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 | -1385.00245506 | Eh |
| Nuclear Repulsion | 2740.55331103 | Eh |
| Electronic Energy | -4125.55576609 | Eh |
| One Electron Energy | -7330.28654648 | Eh |
| Two Electron Energy | 3204.73078039 | Eh |
| Potential Energy | -2764.22957055 | Eh |
| Kinetic Energy | 1379.22711549 | Eh |
| Virial Ratio | 2.00418737 | |
| Dispersion correction | -0.024855593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.97802 | 30.59800 | -1.38002 |
| y | 20.26971 | -18.30568 | 1.96403 |
| z | -20.44732 | 17.96789 | -2.47943 |
| μ [Debye] | 8.77177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00245506 | Eh |
| Final Single Point Energy | -1385.02731065 | |
| CPCM Dielectric | -0.03967065 | Eh |
| Nuclear Repulsion | 2740.55331103 | Eh |
| Dispersion correction | -0.024855593 | Eh |
Report data
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