GENERAL INFO
| Title: | picarbutrazox_Z_CONF279_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400932 |
| 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 | 1.324132 |
| O1 | C11 | 1.459099 |
| O2 | N7 | 1.349623 |
| O2 | C20 | 1.426958 |
| O3 | C15 | 1.209851 |
| N4 | C15 | 1.364948 |
| N4 | H40 | 1.011451 |
| N4 | C16 | 1.387200 |
| N5 | C17 | 1.326968 |
| N5 | C16 | 1.326998 |
| N6 | C22 | 1.335877 |
| N6 | N9 | 1.321599 |
| N6 | C30 | 1.445772 |
| N7 | C18 | 1.273889 |
| N8 | C22 | 1.311201 |
| N8 | N10 | 1.329719 |
| N9 | N10 | 1.274415 |
| C11 | C14 | 1.522483 |
| C11 | C13 | 1.521765 |
| C11 | C12 | 1.522002 |
| C12 | H32 | 1.091315 |
| C12 | H33 | 1.091394 |
| C12 | H31 | 1.089839 |
| C13 | H34 | 1.090887 |
| C13 | H36 | 1.088286 |
| C13 | H35 | 1.091444 |
| C14 | H39 | 1.090919 |
| C14 | H38 | 1.088045 |
| C14 | H37 | 1.091458 |
| C16 | C21 | 1.397137 |
| C17 | C23 | 1.386539 |
| C17 | C20 | 1.502832 |
| C18 | C22 | 1.474352 |
| C18 | C19 | 1.473937 |
| C19 | C25 | 1.393965 |
| C19 | C26 | 1.398707 |
| C20 | H41 | 1.091600 |
| C20 | H42 | 1.089771 |
| C21 | H43 | 1.076994 |
| C21 | C24 | 1.382296 |
| C23 | H44 | 1.081819 |
| C23 | C24 | 1.386613 |
| C24 | H45 | 1.082314 |
| C25 | H46 | 1.081520 |
| C25 | C27 | 1.388040 |
| C26 | C28 | 1.383002 |
| C26 | H47 | 1.082164 |
| C27 | C29 | 1.385642 |
| C27 | H48 | 1.082203 |
| C28 | C29 | 1.390242 |
| C28 | H49 | 1.082300 |
| C29 | H50 | 1.082307 |
| C30 | H52 | 1.085910 |
| C30 | H51 | 1.085750 |
| C30 | H53 | 1.087048 |
Solvation input
| CPCM Dielectric | -0.04097584Eh |
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 | -1384.99920594 | Eh |
| Nuclear Repulsion | 2820.74250830 | Eh |
| Electronic Energy | -4205.74171424 | Eh |
| One Electron Energy | -7490.53860755 | Eh |
| Two Electron Energy | 3284.79689331 | Eh |
| Potential Energy | -2764.22677569 | Eh |
| Kinetic Energy | 1379.22756975 | Eh |
| Virial Ratio | 2.00418469 | |
| Dispersion correction | -0.025897542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.29408 | 34.99247 | -3.30161 |
| y | 14.22673 | -13.57839 | 0.64834 |
| z | 9.04673 | -8.74536 | 0.30137 |
| μ [Debye] | 8.58654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99920594 | Eh |
| Final Single Point Energy | -1385.02510348 | |
| CPCM Dielectric | -0.04097584 | Eh |
| Nuclear Repulsion | 2820.7425083 | Eh |
| Dispersion correction | -0.025897542 | Eh |
Report data
This HTML file
