GENERAL INFO
| Title: | picarbutrazox_E_CONF367_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401318 |
| 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 | 1.323999 |
| O1 | C11 | 1.458475 |
| O2 | C20 | 1.417781 |
| O2 | N7 | 1.344394 |
| O3 | C15 | 1.209948 |
| N4 | H40 | 1.011554 |
| N4 | C15 | 1.365538 |
| N4 | C16 | 1.387122 |
| N5 | C17 | 1.326630 |
| N5 | C16 | 1.325865 |
| N6 | C22 | 1.341757 |
| N6 | C30 | 1.448140 |
| N6 | N9 | 1.322999 |
| N7 | C18 | 1.273542 |
| N8 | N10 | 1.325421 |
| N8 | C22 | 1.313814 |
| N9 | N10 | 1.274918 |
| C11 | C14 | 1.522408 |
| C11 | C12 | 1.522031 |
| C11 | C13 | 1.521921 |
| C12 | H32 | 1.091504 |
| C12 | H33 | 1.090748 |
| C12 | H31 | 1.088077 |
| C13 | H35 | 1.091553 |
| C13 | H36 | 1.090770 |
| C13 | H34 | 1.088294 |
| C14 | H37 | 1.089745 |
| C14 | H38 | 1.091313 |
| C14 | H39 | 1.091403 |
| C16 | C21 | 1.398230 |
| C17 | C23 | 1.384274 |
| C17 | C20 | 1.504240 |
| C18 | C22 | 1.458709 |
| C18 | C19 | 1.480707 |
| C19 | C25 | 1.392012 |
| C19 | C26 | 1.393014 |
| C20 | H41 | 1.093662 |
| C20 | H42 | 1.091799 |
| C21 | H43 | 1.076788 |
| C21 | C24 | 1.381266 |
| C23 | H44 | 1.081672 |
| C23 | C24 | 1.387685 |
| C24 | H45 | 1.082383 |
| C25 | C27 | 1.387219 |
| C25 | H46 | 1.082707 |
| C26 | H47 | 1.083316 |
| C26 | C28 | 1.386599 |
| C27 | H48 | 1.082423 |
| C27 | C29 | 1.388312 |
| C28 | C29 | 1.388814 |
| C28 | H49 | 1.082583 |
| C29 | H50 | 1.082516 |
| C30 | H53 | 1.086011 |
| C30 | H51 | 1.085822 |
| C30 | H52 | 1.086768 |
Solvation input
| CPCM Dielectric | -0.04128055Eh |
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 | -1385.00047883 | Eh |
| Nuclear Repulsion | 2862.79117547 | Eh |
| Electronic Energy | -4247.79165429 | Eh |
| One Electron Energy | -7575.31030481 | Eh |
| Two Electron Energy | 3327.51865052 | Eh |
| Potential Energy | -2764.23310965 | Eh |
| Kinetic Energy | 1379.23263082 | Eh |
| Virial Ratio | 2.00418193 | |
| Dispersion correction | -0.025960035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.25624 | 24.70635 | 0.45011 |
| y | 18.81249 | -16.53484 | 2.27764 |
| z | -4.11969 | 2.25787 | -1.86182 |
| μ [Debye] | 7.56442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00047883 | Eh |
| Final Single Point Energy | -1385.02643886 | |
| CPCM Dielectric | -0.04128055 | Eh |
| Nuclear Repulsion | 2862.79117547 | Eh |
| Dispersion correction | -0.025960035 | Eh |
Report data
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