GENERAL INFO
| Title: | picarbutrazox_Z_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400852 |
| 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 | 1.324066 |
| O1 | C11 | 1.459246 |
| O2 | N7 | 1.349252 |
| O2 | C20 | 1.427542 |
| O3 | C15 | 1.209971 |
| N4 | C16 | 1.387131 |
| N4 | H40 | 1.011360 |
| N4 | C15 | 1.365627 |
| N5 | C16 | 1.326359 |
| N5 | C17 | 1.328491 |
| N6 | C22 | 1.336434 |
| N6 | N9 | 1.321210 |
| N6 | C30 | 1.445958 |
| N7 | C18 | 1.274721 |
| N8 | C22 | 1.311449 |
| N8 | N10 | 1.329085 |
| N9 | N10 | 1.274835 |
| C11 | C14 | 1.521754 |
| C11 | C13 | 1.522380 |
| C11 | C12 | 1.522204 |
| C12 | H33 | 1.087924 |
| C12 | H31 | 1.090882 |
| C12 | H32 | 1.091493 |
| C13 | H36 | 1.091250 |
| C13 | H34 | 1.089766 |
| C13 | H35 | 1.091287 |
| C14 | H38 | 1.088190 |
| C14 | H37 | 1.090918 |
| C14 | H39 | 1.091517 |
| C16 | C21 | 1.397479 |
| C17 | C23 | 1.385507 |
| C17 | C20 | 1.502030 |
| C18 | C22 | 1.473598 |
| C18 | C19 | 1.474893 |
| C19 | C25 | 1.398698 |
| C19 | C26 | 1.393938 |
| C20 | H41 | 1.089135 |
| C20 | H42 | 1.091955 |
| C21 | H43 | 1.076882 |
| C21 | C24 | 1.381433 |
| C23 | H44 | 1.081065 |
| C23 | C24 | 1.387463 |
| C24 | H45 | 1.082129 |
| C25 | C27 | 1.382521 |
| C25 | H46 | 1.081371 |
| C26 | H47 | 1.081194 |
| C26 | C28 | 1.388302 |
| C27 | H48 | 1.082248 |
| C27 | C29 | 1.390145 |
| C28 | C29 | 1.385353 |
| C28 | H49 | 1.082080 |
| C29 | H50 | 1.082311 |
| C30 | H51 | 1.085364 |
| C30 | H52 | 1.085427 |
| C30 | H53 | 1.086503 |
Solvation input
| CPCM Dielectric | -0.03795826Eh |
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 | -1384.99952425 | Eh |
| Nuclear Repulsion | 2800.50833097 | Eh |
| Electronic Energy | -4185.50785522 | Eh |
| One Electron Energy | -7449.84669627 | Eh |
| Two Electron Energy | 3264.33884105 | Eh |
| Potential Energy | -2764.23126135 | Eh |
| Kinetic Energy | 1379.23173709 | Eh |
| Virial Ratio | 2.00418188 | |
| Dispersion correction | -0.026186903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.73368 | 34.62684 | -2.10684 |
| y | 0.92920 | -1.50294 | -0.57375 |
| z | -9.82798 | 7.46113 | -2.36684 |
| μ [Debye] | 8.18519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99952425 | Eh |
| Final Single Point Energy | -1385.02571116 | |
| CPCM Dielectric | -0.03795826 | Eh |
| Nuclear Repulsion | 2800.50833097 | Eh |
| Dispersion correction | -0.026186903 | Eh |
Report data
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