GENERAL INFO
| Title: | picarbutrazox_Z_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400959 |
| 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 | 1.325123 |
| O1 | C11 | 1.458359 |
| O2 | N7 | 1.354180 |
| O2 | C20 | 1.419278 |
| O3 | C15 | 1.210030 |
| N4 | C15 | 1.364595 |
| N4 | H40 | 1.011186 |
| N4 | C16 | 1.387410 |
| N5 | C17 | 1.324343 |
| N5 | C16 | 1.328339 |
| N6 | N9 | 1.321437 |
| N6 | C22 | 1.335262 |
| N6 | C30 | 1.445245 |
| N7 | C18 | 1.273562 |
| N8 | N10 | 1.329258 |
| N8 | C22 | 1.310614 |
| N9 | N10 | 1.274648 |
| C11 | C12 | 1.522122 |
| C11 | C14 | 1.522282 |
| C11 | C13 | 1.522262 |
| C12 | H31 | 1.091468 |
| C12 | H32 | 1.089863 |
| C12 | H33 | 1.091441 |
| C13 | H36 | 1.090534 |
| C13 | H34 | 1.091217 |
| C13 | H35 | 1.088171 |
| C14 | H37 | 1.091240 |
| C14 | H39 | 1.090476 |
| C14 | H38 | 1.087957 |
| C16 | C21 | 1.395014 |
| C17 | C23 | 1.387444 |
| C17 | C20 | 1.504636 |
| C18 | C19 | 1.473438 |
| C18 | C22 | 1.473916 |
| C19 | C26 | 1.394367 |
| C19 | C25 | 1.399021 |
| C20 | H41 | 1.091776 |
| C20 | H42 | 1.092787 |
| C21 | C24 | 1.383651 |
| C21 | H43 | 1.076812 |
| C23 | H44 | 1.081642 |
| C23 | C24 | 1.384992 |
| C24 | H45 | 1.082279 |
| C25 | C27 | 1.382119 |
| C25 | H46 | 1.081679 |
| C26 | C28 | 1.387781 |
| C26 | H47 | 1.081473 |
| C27 | H48 | 1.082295 |
| C27 | C29 | 1.390333 |
| C28 | H49 | 1.082151 |
| C28 | C29 | 1.385211 |
| C29 | H50 | 1.082017 |
| C30 | H52 | 1.086518 |
| C30 | H53 | 1.086069 |
| C30 | H51 | 1.087635 |
Solvation input
| CPCM Dielectric | -0.03928150Eh |
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 | -1385.00028043 | Eh |
| Nuclear Repulsion | 2763.74291909 | Eh |
| Electronic Energy | -4148.74319952 | Eh |
| One Electron Energy | -7377.26331379 | Eh |
| Two Electron Energy | 3228.52011427 | Eh |
| Potential Energy | -2764.23351473 | Eh |
| Kinetic Energy | 1379.23323430 | Eh |
| Virial Ratio | 2.00418134 | |
| Dispersion correction | -0.024833189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.31338 | 35.67912 | -1.63426 |
| y | 15.54656 | -13.77309 | 1.77347 |
| z | 0.87214 | -3.26796 | -2.39582 |
| μ [Debye] | 8.64061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00028043 | Eh |
| Final Single Point Energy | -1385.02511362 | |
| CPCM Dielectric | -0.0392815 | Eh |
| Nuclear Repulsion | 2763.74291909 | Eh |
| Dispersion correction | -0.024833189 | Eh |
Report data
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