GENERAL INFO
| Title: | picarbutrazox_E_CONF386_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401313 |
| 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 | 1.323726 |
| O1 | C11 | 1.458048 |
| O2 | C20 | 1.419999 |
| O2 | N7 | 1.348156 |
| O3 | C15 | 1.209750 |
| N4 | H40 | 1.011547 |
| N4 | C16 | 1.386522 |
| N4 | C15 | 1.365228 |
| N5 | C17 | 1.327226 |
| N5 | C16 | 1.324523 |
| N6 | N9 | 1.322864 |
| N6 | C30 | 1.448189 |
| N6 | C22 | 1.342137 |
| N7 | C18 | 1.274648 |
| N8 | C22 | 1.314332 |
| N8 | N10 | 1.325286 |
| N9 | N10 | 1.274863 |
| C11 | C14 | 1.522328 |
| C11 | C12 | 1.522069 |
| C11 | C13 | 1.522200 |
| C12 | H32 | 1.091675 |
| C12 | H31 | 1.091216 |
| C12 | H33 | 1.088403 |
| C13 | H36 | 1.089814 |
| C13 | H34 | 1.091294 |
| C13 | H35 | 1.091383 |
| C14 | H37 | 1.088694 |
| C14 | H38 | 1.091717 |
| C14 | H39 | 1.091150 |
| C16 | C21 | 1.398693 |
| C17 | C23 | 1.383333 |
| C17 | C20 | 1.503828 |
| C18 | C19 | 1.480444 |
| C18 | C22 | 1.461154 |
| C19 | C26 | 1.394164 |
| C19 | C25 | 1.392160 |
| C20 | H41 | 1.091076 |
| C20 | H42 | 1.093285 |
| C21 | H43 | 1.077241 |
| C21 | C24 | 1.381225 |
| C23 | H44 | 1.081576 |
| C23 | C24 | 1.389399 |
| C24 | H45 | 1.082293 |
| C25 | H46 | 1.082028 |
| C25 | C27 | 1.387103 |
| C26 | C28 | 1.385633 |
| C26 | H47 | 1.082249 |
| C27 | H48 | 1.082086 |
| C27 | C29 | 1.387482 |
| C28 | C29 | 1.388341 |
| C28 | H49 | 1.082350 |
| C29 | H50 | 1.082460 |
| C30 | H51 | 1.086300 |
| C30 | H53 | 1.085769 |
| C30 | H52 | 1.086449 |
Solvation input
| CPCM Dielectric | -0.04120644Eh |
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 | -1384.99996663 | Eh |
| Nuclear Repulsion | 2867.30078237 | Eh |
| Electronic Energy | -4252.30074900 | Eh |
| One Electron Energy | -7584.36393902 | Eh |
| Two Electron Energy | 3332.06319002 | Eh |
| Potential Energy | -2764.23626316 | Eh |
| Kinetic Energy | 1379.23629653 | Eh |
| Virial Ratio | 2.00417889 | |
| Dispersion correction | -0.026259746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.86654 | 30.20746 | -0.65907 |
| y | 6.10333 | -6.69258 | -0.58925 |
| z | -8.75513 | 5.92669 | -2.82844 |
| μ [Debye] | 7.53234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99996663 | Eh |
| Final Single Point Energy | -1385.02622637 | |
| CPCM Dielectric | -0.04120644 | Eh |
| Nuclear Repulsion | 2867.30078237 | Eh |
| Dispersion correction | -0.026259746 | Eh |
Report data
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