GENERAL INFO
| Title: | picarbutrazox_E_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401348 |
| 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 | 1.457999 |
| O1 | C15 | 1.324378 |
| O2 | C20 | 1.409945 |
| O2 | N7 | 1.346778 |
| O3 | C15 | 1.210013 |
| N4 | C16 | 1.387008 |
| N4 | H40 | 1.011588 |
| N4 | C15 | 1.364704 |
| N5 | C17 | 1.321235 |
| N5 | C16 | 1.328382 |
| N6 | C30 | 1.447624 |
| N6 | C22 | 1.341226 |
| N6 | N9 | 1.323229 |
| N7 | C18 | 1.273974 |
| N8 | N10 | 1.325377 |
| N8 | C22 | 1.314338 |
| N9 | N10 | 1.274878 |
| C11 | C13 | 1.522174 |
| C11 | C14 | 1.521549 |
| C11 | C12 | 1.522454 |
| C12 | H32 | 1.091467 |
| C12 | H33 | 1.088138 |
| C12 | H31 | 1.090808 |
| C13 | H36 | 1.091408 |
| C13 | H34 | 1.089813 |
| C13 | H35 | 1.091460 |
| C14 | H37 | 1.088334 |
| C14 | H39 | 1.090852 |
| C14 | H38 | 1.091374 |
| C16 | C21 | 1.394165 |
| C17 | C23 | 1.387838 |
| C17 | C20 | 1.507846 |
| C18 | C22 | 1.458413 |
| C18 | C19 | 1.480715 |
| C19 | C26 | 1.392876 |
| C19 | C25 | 1.391554 |
| C20 | H41 | 1.094657 |
| C20 | H42 | 1.092025 |
| C21 | H43 | 1.077052 |
| C21 | C24 | 1.385124 |
| C23 | C24 | 1.384495 |
| C23 | H44 | 1.082168 |
| C24 | H45 | 1.082399 |
| C25 | C27 | 1.387184 |
| C25 | H46 | 1.082551 |
| C26 | C28 | 1.386216 |
| C26 | H47 | 1.083005 |
| C27 | H48 | 1.082266 |
| C27 | C29 | 1.387765 |
| C28 | C29 | 1.388686 |
| C28 | H49 | 1.082359 |
| C29 | H50 | 1.082476 |
| C30 | H51 | 1.086420 |
| C30 | H53 | 1.086508 |
| C30 | H52 | 1.085612 |
Solvation input
| CPCM Dielectric | -0.04134021Eh |
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 | -1384.99982455 | Eh |
| Nuclear Repulsion | 2891.45253338 | Eh |
| Electronic Energy | -4276.45235793 | Eh |
| One Electron Energy | -7632.86165912 | Eh |
| Two Electron Energy | 3356.40930120 | Eh |
| Potential Energy | -2764.23832036 | Eh |
| Kinetic Energy | 1379.23849582 | Eh |
| Virial Ratio | 2.00417718 | |
| Dispersion correction | -0.025968777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.65898 | 21.91089 | 1.25191 |
| y | 16.96099 | -15.45132 | 1.50967 |
| z | -2.31048 | 0.49825 | -1.81223 |
| μ [Debye] | 6.78738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99982455 | Eh |
| Final Single Point Energy | -1385.02579333 | |
| CPCM Dielectric | -0.04134021 | Eh |
| Nuclear Repulsion | 2891.45253338 | Eh |
| Dispersion correction | -0.025968777 | Eh |
Report data
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