GENERAL INFO
| Title: | picarbutrazox_Z_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400962 |
| 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 | 1.324727 |
| O1 | C11 | 1.459000 |
| O2 | N7 | 1.354916 |
| O2 | C20 | 1.413406 |
| O3 | C15 | 1.210028 |
| N4 | H40 | 1.011370 |
| N4 | C16 | 1.387534 |
| N4 | C15 | 1.365365 |
| N5 | C16 | 1.325749 |
| N5 | C17 | 1.326677 |
| N6 | N9 | 1.322183 |
| N6 | C22 | 1.334357 |
| N6 | C30 | 1.445547 |
| N7 | C18 | 1.274437 |
| N8 | N10 | 1.330310 |
| N8 | C22 | 1.310716 |
| N9 | N10 | 1.274263 |
| C11 | C12 | 1.521940 |
| C11 | C14 | 1.521862 |
| C11 | C13 | 1.522341 |
| C12 | H32 | 1.090934 |
| C12 | H31 | 1.091538 |
| C12 | H33 | 1.088322 |
| C13 | H34 | 1.090859 |
| C13 | H35 | 1.087987 |
| C13 | H36 | 1.091519 |
| C14 | H37 | 1.089804 |
| C14 | H39 | 1.091356 |
| C14 | H38 | 1.091305 |
| C16 | C21 | 1.396805 |
| C17 | C23 | 1.385551 |
| C17 | C20 | 1.504680 |
| C18 | C19 | 1.471908 |
| C18 | C22 | 1.474323 |
| C19 | C26 | 1.394151 |
| C19 | C25 | 1.398386 |
| C20 | H42 | 1.092162 |
| C20 | H41 | 1.093439 |
| C21 | C24 | 1.381415 |
| C21 | H43 | 1.076814 |
| C23 | C24 | 1.387830 |
| C23 | H44 | 1.080836 |
| C24 | H45 | 1.082393 |
| C25 | H46 | 1.081632 |
| C25 | C27 | 1.382725 |
| C26 | H47 | 1.081729 |
| C26 | C28 | 1.387926 |
| C27 | C29 | 1.390201 |
| C27 | H48 | 1.082276 |
| C28 | C29 | 1.385794 |
| C28 | H49 | 1.082142 |
| C29 | H50 | 1.082404 |
| C30 | H51 | 1.086050 |
| C30 | H53 | 1.087618 |
| C30 | H52 | 1.086740 |
Solvation input
| CPCM Dielectric | -0.03882175Eh |
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 | -1385.00124216 | Eh |
| Nuclear Repulsion | 2730.16929622 | Eh |
| Electronic Energy | -4115.17053838 | Eh |
| One Electron Energy | -7309.98372596 | Eh |
| Two Electron Energy | 3194.81318758 | Eh |
| Potential Energy | -2764.21760901 | Eh |
| Kinetic Energy | 1379.21636685 | Eh |
| Virial Ratio | 2.00419432 | |
| Dispersion correction | -0.024696919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.55121 | 35.33324 | -0.21797 |
| y | 6.25149 | -6.29548 | -0.04398 |
| z | 15.49178 | -12.17085 | 3.32093 |
| μ [Debye] | 8.46003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00124216 | Eh |
| Final Single Point Energy | -1385.02593908 | |
| CPCM Dielectric | -0.03882175 | Eh |
| Nuclear Repulsion | 2730.16929622 | Eh |
| Dispersion correction | -0.024696919 | Eh |
Report data
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