GENERAL INFO
| Title: | picarbutrazox_Z_CONF336_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400916 |
| 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 | 1.458921 |
| O1 | C15 | 1.324618 |
| O2 | C20 | 1.420137 |
| O2 | N7 | 1.347851 |
| O3 | C15 | 1.209865 |
| N4 | H40 | 1.011373 |
| N4 | C15 | 1.365290 |
| N4 | C16 | 1.386934 |
| N5 | C17 | 1.326087 |
| N5 | C16 | 1.326314 |
| N6 | C22 | 1.336064 |
| N6 | N9 | 1.321614 |
| N6 | C30 | 1.445986 |
| N7 | C18 | 1.274919 |
| N8 | C22 | 1.311437 |
| N8 | N10 | 1.329089 |
| N9 | N10 | 1.274664 |
| C11 | C14 | 1.522109 |
| C11 | C12 | 1.522101 |
| C11 | C13 | 1.521828 |
| C12 | H31 | 1.091435 |
| C12 | H32 | 1.089834 |
| C12 | H33 | 1.091279 |
| C13 | H36 | 1.088154 |
| C13 | H34 | 1.090721 |
| C13 | H35 | 1.091399 |
| C14 | H39 | 1.090754 |
| C14 | H37 | 1.091473 |
| C14 | H38 | 1.088189 |
| C16 | C21 | 1.396276 |
| C17 | C23 | 1.386537 |
| C17 | C20 | 1.500717 |
| C18 | C19 | 1.473973 |
| C18 | C22 | 1.474128 |
| C19 | C25 | 1.394322 |
| C19 | C26 | 1.398796 |
| C20 | H42 | 1.092032 |
| C20 | H41 | 1.095858 |
| C21 | C24 | 1.382059 |
| C21 | H43 | 1.076850 |
| C23 | C24 | 1.387493 |
| C23 | H44 | 1.080777 |
| C24 | H45 | 1.082326 |
| C25 | C27 | 1.388131 |
| C25 | H46 | 1.081315 |
| C26 | C28 | 1.382581 |
| C26 | H47 | 1.081629 |
| C27 | H48 | 1.082179 |
| C27 | C29 | 1.385490 |
| C28 | C29 | 1.390260 |
| C28 | H49 | 1.082356 |
| C29 | H50 | 1.082277 |
| C30 | H51 | 1.086289 |
| C30 | H53 | 1.087564 |
| C30 | H52 | 1.085862 |
Solvation input
| CPCM Dielectric | -0.03757495Eh |
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 | -1384.99932736 | Eh |
| Nuclear Repulsion | 2708.92098603 | Eh |
| Electronic Energy | -4093.92031339 | Eh |
| One Electron Energy | -7266.78543977 | Eh |
| Two Electron Energy | 3172.86512637 | Eh |
| Potential Energy | -2764.21542507 | Eh |
| Kinetic Energy | 1379.21609770 | Eh |
| Virial Ratio | 2.00419313 | |
| Dispersion correction | -0.024672140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.29229 | 38.34117 | -1.95112 |
| y | 11.94094 | -9.03658 | 2.90436 |
| z | 0.98415 | -0.99722 | -0.01308 |
| μ [Debye] | 8.89351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99932736 | Eh |
| Final Single Point Energy | -1385.0239995 | |
| CPCM Dielectric | -0.03757495 | Eh |
| Nuclear Repulsion | 2708.92098603 | Eh |
| Dispersion correction | -0.024672140 | Eh |
Report data
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