GENERAL INFO
| Title: | picarbutrazox_E_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401268 |
| 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 | 1.459214 |
| O1 | C15 | 1.324395 |
| O2 | C20 | 1.428289 |
| O2 | N7 | 1.344621 |
| O3 | C15 | 1.209792 |
| N4 | H40 | 1.011591 |
| N4 | C16 | 1.387771 |
| N4 | C15 | 1.365346 |
| N5 | C17 | 1.327575 |
| N5 | C16 | 1.325814 |
| N6 | C30 | 1.447794 |
| N6 | N9 | 1.323545 |
| N6 | C22 | 1.341627 |
| N7 | C18 | 1.274774 |
| N8 | N10 | 1.325154 |
| N8 | C22 | 1.314643 |
| N9 | N10 | 1.274694 |
| C11 | C14 | 1.522256 |
| C11 | C12 | 1.522087 |
| C11 | C13 | 1.521710 |
| C12 | H33 | 1.091375 |
| C12 | H32 | 1.088139 |
| C12 | H31 | 1.090696 |
| C13 | H35 | 1.087985 |
| C13 | H34 | 1.090588 |
| C13 | H36 | 1.091309 |
| C14 | H39 | 1.089735 |
| C14 | H38 | 1.091333 |
| C14 | H37 | 1.091416 |
| C16 | C21 | 1.397155 |
| C17 | C23 | 1.385712 |
| C17 | C20 | 1.502642 |
| C18 | C22 | 1.459034 |
| C18 | C19 | 1.479640 |
| C19 | C25 | 1.392923 |
| C19 | C26 | 1.392931 |
| C20 | H42 | 1.089373 |
| C20 | H41 | 1.091746 |
| C21 | H43 | 1.077228 |
| C21 | C24 | 1.381790 |
| C23 | H44 | 1.081580 |
| C23 | C24 | 1.387320 |
| C24 | H45 | 1.082305 |
| C25 | C27 | 1.386637 |
| C25 | H46 | 1.082716 |
| C26 | C28 | 1.386574 |
| C26 | H47 | 1.082806 |
| C27 | H48 | 1.082403 |
| C27 | C29 | 1.388501 |
| C28 | C29 | 1.388252 |
| C28 | H49 | 1.082394 |
| C29 | H50 | 1.082431 |
| C30 | H52 | 1.086120 |
| C30 | H51 | 1.085721 |
| C30 | H53 | 1.087274 |
Solvation input
| CPCM Dielectric | -0.04119533Eh |
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 | -1384.99975355 | Eh |
| Nuclear Repulsion | 2848.74355714 | Eh |
| Electronic Energy | -4233.74331068 | Eh |
| One Electron Energy | -7547.09518565 | Eh |
| Two Electron Energy | 3313.35187496 | Eh |
| Potential Energy | -2764.23160969 | Eh |
| Kinetic Energy | 1379.23185615 | Eh |
| Virial Ratio | 2.00418196 | |
| Dispersion correction | -0.025639879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.31061 | 25.51767 | 0.20706 |
| y | 9.72270 | -8.74211 | 0.98059 |
| z | -11.70938 | 8.91047 | -2.79891 |
| μ [Debye] | 7.55660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99975355 | Eh |
| Final Single Point Energy | -1385.02539343 | |
| CPCM Dielectric | -0.04119533 | Eh |
| Nuclear Repulsion | 2848.74355714 | Eh |
| Dispersion correction | -0.025639879 | Eh |
Report data
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