GENERAL INFO
| Title: | picarbutrazox_Z_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400856 |
| 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 | 1.457859 |
| O1 | C15 | 1.323776 |
| O2 | C20 | 1.420036 |
| O2 | N7 | 1.350363 |
| O3 | C15 | 1.209748 |
| N4 | C15 | 1.365455 |
| N4 | C16 | 1.386789 |
| N4 | H40 | 1.011591 |
| N5 | C16 | 1.324749 |
| N5 | C17 | 1.326902 |
| N6 | C30 | 1.447273 |
| N6 | C22 | 1.335413 |
| N6 | N9 | 1.321684 |
| N7 | C18 | 1.273294 |
| N8 | C22 | 1.310969 |
| N8 | N10 | 1.329572 |
| N9 | N10 | 1.274234 |
| C11 | C13 | 1.522151 |
| C11 | C14 | 1.522254 |
| C11 | C12 | 1.522073 |
| C12 | H32 | 1.091363 |
| C12 | H33 | 1.089751 |
| C12 | H31 | 1.091284 |
| C13 | H35 | 1.090953 |
| C13 | H36 | 1.091494 |
| C13 | H34 | 1.088339 |
| C14 | H39 | 1.091491 |
| C14 | H37 | 1.088361 |
| C14 | H38 | 1.090867 |
| C16 | C21 | 1.398268 |
| C17 | C20 | 1.503614 |
| C17 | C23 | 1.383598 |
| C18 | C22 | 1.474922 |
| C18 | C19 | 1.474294 |
| C19 | C26 | 1.394049 |
| C19 | C25 | 1.398594 |
| C20 | H41 | 1.092768 |
| C20 | H42 | 1.091291 |
| C21 | C24 | 1.381450 |
| C21 | H43 | 1.077088 |
| C23 | H44 | 1.081519 |
| C23 | C24 | 1.388596 |
| C24 | H45 | 1.082309 |
| C25 | C27 | 1.382771 |
| C25 | H46 | 1.081697 |
| C26 | C28 | 1.388114 |
| C26 | H47 | 1.081564 |
| C27 | C29 | 1.390341 |
| C27 | H48 | 1.082278 |
| C28 | C29 | 1.385645 |
| C28 | H49 | 1.082119 |
| C29 | H50 | 1.082309 |
| C30 | H53 | 1.087428 |
| C30 | H51 | 1.085166 |
| C30 | H52 | 1.086695 |
Solvation input
| CPCM Dielectric | -0.03928311Eh |
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 | -1384.99962348 | Eh |
| Nuclear Repulsion | 2855.39086021 | Eh |
| Electronic Energy | -4240.39048368 | Eh |
| One Electron Energy | -7559.80569400 | Eh |
| Two Electron Energy | 3319.41521031 | Eh |
| Potential Energy | -2764.23462584 | Eh |
| Kinetic Energy | 1379.23500237 | Eh |
| Virial Ratio | 2.00417958 | |
| Dispersion correction | -0.026200371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.74803 | 29.67927 | -2.06876 |
| y | 9.93850 | -9.82566 | 0.11284 |
| z | 12.91534 | -10.63211 | 2.28324 |
| μ [Debye] | 7.83667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99962348 | Eh |
| Final Single Point Energy | -1385.02582385 | |
| CPCM Dielectric | -0.03928311 | Eh |
| Nuclear Repulsion | 2855.39086021 | Eh |
| Dispersion correction | -0.026200371 | Eh |
Report data
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