GENERAL INFO
| Title: | picarbutrazox_E_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401393 |
| 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 | C11 | 1.459555 |
| O1 | C15 | 1.323914 |
| O2 | C20 | 1.421436 |
| O2 | N7 | 1.346500 |
| O3 | C15 | 1.209917 |
| N4 | H40 | 1.011396 |
| N4 | C16 | 1.387519 |
| N4 | C15 | 1.364649 |
| N5 | C16 | 1.328648 |
| N5 | C17 | 1.324716 |
| N6 | N9 | 1.322429 |
| N6 | C22 | 1.341542 |
| N6 | C30 | 1.447964 |
| N7 | C18 | 1.274087 |
| N8 | C22 | 1.313755 |
| N8 | N10 | 1.325183 |
| N9 | N10 | 1.275033 |
| C11 | C13 | 1.521932 |
| C11 | C12 | 1.522265 |
| C11 | C14 | 1.522068 |
| C12 | H32 | 1.088257 |
| C12 | H31 | 1.091238 |
| C12 | H33 | 1.091690 |
| C13 | H36 | 1.088621 |
| C13 | H35 | 1.091332 |
| C13 | H34 | 1.091885 |
| C14 | H38 | 1.091286 |
| C14 | H39 | 1.089820 |
| C14 | H37 | 1.091268 |
| C16 | C21 | 1.395155 |
| C17 | C20 | 1.504593 |
| C17 | C23 | 1.387666 |
| C18 | C19 | 1.479740 |
| C18 | C22 | 1.459282 |
| C19 | C26 | 1.392011 |
| C19 | C25 | 1.392740 |
| C20 | H42 | 1.091368 |
| C20 | H41 | 1.092791 |
| C21 | H43 | 1.076848 |
| C21 | C24 | 1.383894 |
| C23 | H44 | 1.081812 |
| C23 | C24 | 1.384836 |
| C24 | H45 | 1.082379 |
| C25 | C27 | 1.386392 |
| C25 | H46 | 1.082406 |
| C26 | H47 | 1.082289 |
| C26 | C28 | 1.386863 |
| C27 | H48 | 1.082143 |
| C27 | C29 | 1.388341 |
| C28 | C29 | 1.387926 |
| C28 | H49 | 1.082011 |
| C29 | H50 | 1.082470 |
| C30 | H51 | 1.086365 |
| C30 | H53 | 1.086331 |
| C30 | H52 | 1.085670 |
Solvation input
| CPCM Dielectric | -0.04018561Eh |
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 | -1385.00104023 | Eh |
| Nuclear Repulsion | 2789.01420037 | Eh |
| Electronic Energy | -4174.01524060 | Eh |
| One Electron Energy | -7427.35084209 | Eh |
| Two Electron Energy | 3253.33560149 | Eh |
| Potential Energy | -2764.23937706 | Eh |
| Kinetic Energy | 1379.23833683 | Eh |
| Virial Ratio | 2.00417818 | |
| Dispersion correction | -0.025554009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.66570 | 28.25576 | -0.40994 |
| y | 10.23439 | -9.44648 | 0.78791 |
| z | -20.57502 | 17.38477 | -3.19025 |
| μ [Debye] | 8.41736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00104023 | Eh |
| Final Single Point Energy | -1385.02659424 | |
| CPCM Dielectric | -0.04018561 | Eh |
| Nuclear Repulsion | 2789.01420037 | Eh |
| Dispersion correction | -0.025554009 | Eh |
Report data
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