GENERAL INFO
| Title: | picarbutrazox_Z_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400963 |
| 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 | 1.324558 |
| O1 | C11 | 1.458549 |
| O2 | N7 | 1.354015 |
| O2 | C20 | 1.417775 |
| O3 | C15 | 1.210049 |
| N4 | C15 | 1.364763 |
| N4 | C16 | 1.387277 |
| N4 | H40 | 1.011265 |
| N5 | C17 | 1.324460 |
| N5 | C16 | 1.328107 |
| N6 | C22 | 1.335534 |
| N6 | N9 | 1.321068 |
| N6 | C30 | 1.446134 |
| N7 | C18 | 1.273826 |
| N8 | N10 | 1.328479 |
| N8 | C22 | 1.311175 |
| N9 | N10 | 1.275405 |
| C11 | C13 | 1.522184 |
| C11 | C14 | 1.522075 |
| C11 | C12 | 1.522288 |
| C12 | H33 | 1.088046 |
| C12 | H31 | 1.091345 |
| C12 | H32 | 1.090716 |
| C13 | H35 | 1.091230 |
| C13 | H34 | 1.088034 |
| C13 | H36 | 1.090641 |
| C14 | H38 | 1.091360 |
| C14 | H39 | 1.089767 |
| C14 | H37 | 1.091308 |
| C16 | C21 | 1.395276 |
| C17 | C23 | 1.387475 |
| C17 | C20 | 1.504794 |
| C18 | C19 | 1.471834 |
| C18 | C22 | 1.472215 |
| C19 | C26 | 1.394055 |
| C19 | C25 | 1.398103 |
| C20 | H42 | 1.092779 |
| C20 | H41 | 1.091939 |
| C21 | C24 | 1.383498 |
| C21 | H43 | 1.076776 |
| C23 | C24 | 1.385440 |
| C23 | H44 | 1.081447 |
| C24 | H45 | 1.082354 |
| C25 | H46 | 1.081710 |
| C25 | C27 | 1.382677 |
| C26 | C28 | 1.387754 |
| C26 | H47 | 1.082176 |
| C27 | C29 | 1.390485 |
| C27 | H48 | 1.082220 |
| C28 | C29 | 1.385827 |
| C28 | H49 | 1.082124 |
| C29 | H50 | 1.082210 |
| C30 | H52 | 1.086276 |
| C30 | H53 | 1.086077 |
| C30 | H51 | 1.087571 |
Solvation input
| CPCM Dielectric | -0.04024326Eh |
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 | -1385.00121115 | Eh |
| Nuclear Repulsion | 2761.35331092 | Eh |
| Electronic Energy | -4146.35452207 | Eh |
| One Electron Energy | -7372.37620144 | Eh |
| Two Electron Energy | 3226.02167937 | Eh |
| Potential Energy | -2764.23141661 | Eh |
| Kinetic Energy | 1379.23020547 | Eh |
| Virial Ratio | 2.00418422 | |
| Dispersion correction | -0.025019077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.79607 | 36.10115 | -1.69492 |
| y | 14.90079 | -13.03701 | 1.86378 |
| z | 2.01544 | -4.25812 | -2.24268 |
| μ [Debye] | 8.57309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00121115 | Eh |
| Final Single Point Energy | -1385.02623022 | |
| CPCM Dielectric | -0.04024326 | Eh |
| Nuclear Repulsion | 2761.35331092 | Eh |
| Dispersion correction | -0.025019077 | Eh |
Report data
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