GENERAL INFO
| Title: | picarbutrazox_E_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401319 |
| 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 | 1.459484 |
| O1 | C15 | 1.324180 |
| O2 | N7 | 1.345700 |
| O2 | C20 | 1.418182 |
| O3 | C15 | 1.209571 |
| N4 | C16 | 1.387132 |
| N4 | C15 | 1.365706 |
| N4 | H40 | 1.011401 |
| N5 | C16 | 1.325782 |
| N5 | C17 | 1.326679 |
| N6 | C30 | 1.447932 |
| N6 | C22 | 1.341819 |
| N6 | N9 | 1.323579 |
| N7 | C18 | 1.273540 |
| N8 | N10 | 1.325584 |
| N8 | C22 | 1.313912 |
| N9 | N10 | 1.274576 |
| C11 | C12 | 1.521744 |
| C11 | C14 | 1.522197 |
| C11 | C13 | 1.522469 |
| C12 | H33 | 1.089828 |
| C12 | H31 | 1.091292 |
| C12 | H32 | 1.091297 |
| C13 | H36 | 1.088074 |
| C13 | H34 | 1.090627 |
| C13 | H35 | 1.091367 |
| C14 | H37 | 1.091307 |
| C14 | H39 | 1.090687 |
| C14 | H38 | 1.087967 |
| C16 | C21 | 1.398352 |
| C17 | C23 | 1.384187 |
| C17 | C20 | 1.504146 |
| C18 | C19 | 1.479863 |
| C18 | C22 | 1.459317 |
| C19 | C25 | 1.392987 |
| C19 | C26 | 1.392193 |
| C20 | H41 | 1.091680 |
| C20 | H42 | 1.093480 |
| C21 | C24 | 1.381095 |
| C21 | H43 | 1.076663 |
| C23 | H44 | 1.081605 |
| C23 | C24 | 1.387641 |
| C24 | H45 | 1.082339 |
| C25 | C27 | 1.386422 |
| C25 | H46 | 1.082825 |
| C26 | H47 | 1.082268 |
| C26 | C28 | 1.386778 |
| C27 | C29 | 1.388506 |
| C27 | H48 | 1.082242 |
| C28 | C29 | 1.387766 |
| C28 | H49 | 1.082224 |
| C29 | H50 | 1.082428 |
| C30 | H51 | 1.085715 |
| C30 | H53 | 1.087001 |
| C30 | H52 | 1.086001 |
Solvation input
| CPCM Dielectric | -0.04105836Eh |
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 | -1385.00063670 | Eh |
| Nuclear Repulsion | 2858.84696914 | Eh |
| Electronic Energy | -4243.84760583 | Eh |
| One Electron Energy | -7567.44217436 | Eh |
| Two Electron Energy | 3323.59456853 | Eh |
| Potential Energy | -2764.24195409 | Eh |
| Kinetic Energy | 1379.24131739 | Eh |
| Virial Ratio | 2.00417572 | |
| Dispersion correction | -0.025888909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.53207 | 27.67943 | 0.14736 |
| y | -1.82381 | 1.66583 | -0.15799 |
| z | -14.78049 | 11.82201 | -2.95848 |
| μ [Debye] | 7.53988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0006367 | Eh |
| Final Single Point Energy | -1385.0265256 | |
| CPCM Dielectric | -0.04105836 | Eh |
| Nuclear Repulsion | 2858.84696914 | Eh |
| Dispersion correction | -0.025888909 | Eh |
Report data
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