GENERAL INFO
| Title: | picarbutrazox_Z_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400882 |
| 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 | 1.326118 |
| O1 | C11 | 1.455909 |
| O2 | C20 | 1.411282 |
| O2 | N7 | 1.360825 |
| O3 | C15 | 1.211207 |
| N4 | C15 | 1.361679 |
| N4 | H40 | 1.019754 |
| N4 | C16 | 1.386655 |
| N5 | C16 | 1.326950 |
| N5 | C17 | 1.319298 |
| N6 | C22 | 1.332597 |
| N6 | C30 | 1.446582 |
| N6 | N9 | 1.324005 |
| N7 | C18 | 1.272700 |
| N8 | N10 | 1.330142 |
| N8 | C22 | 1.311865 |
| N9 | N10 | 1.272803 |
| C11 | C12 | 1.522314 |
| C11 | C13 | 1.522811 |
| C11 | C14 | 1.522140 |
| C12 | H32 | 1.091394 |
| C12 | H31 | 1.091442 |
| C12 | H33 | 1.089614 |
| C13 | H36 | 1.090763 |
| C13 | H34 | 1.091511 |
| C13 | H35 | 1.087899 |
| C14 | H39 | 1.091392 |
| C14 | H38 | 1.090730 |
| C14 | H37 | 1.088345 |
| C16 | C21 | 1.395082 |
| C17 | C23 | 1.387718 |
| C17 | C20 | 1.509542 |
| C18 | C22 | 1.475799 |
| C18 | C19 | 1.472168 |
| C19 | C26 | 1.397107 |
| C19 | C25 | 1.394637 |
| C20 | H41 | 1.091900 |
| C20 | H42 | 1.094698 |
| C21 | C24 | 1.385992 |
| C21 | H43 | 1.077119 |
| C23 | H44 | 1.082224 |
| C23 | C24 | 1.385793 |
| C24 | H45 | 1.082515 |
| C25 | H46 | 1.081934 |
| C25 | C27 | 1.386870 |
| C26 | C28 | 1.383671 |
| C26 | H47 | 1.081875 |
| C27 | H48 | 1.082156 |
| C27 | C29 | 1.386662 |
| C28 | H49 | 1.082249 |
| C28 | C29 | 1.389524 |
| C29 | H50 | 1.082311 |
| C30 | H51 | 1.086592 |
| C30 | H53 | 1.084343 |
| C30 | H52 | 1.086082 |
Solvation input
| CPCM Dielectric | -0.03714231Eh |
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 | -1384.99759231 | Eh |
| Nuclear Repulsion | 2963.35656460 | Eh |
| Electronic Energy | -4348.35415691 | Eh |
| One Electron Energy | -7778.34896808 | Eh |
| Two Electron Energy | 3429.99481118 | Eh |
| Potential Energy | -2764.23691962 | Eh |
| Kinetic Energy | 1379.23932731 | Eh |
| Virial Ratio | 2.00417496 | |
| Dispersion correction | -0.027504894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.41241 | 18.25853 | 2.84612 |
| y | 10.57066 | -10.45623 | 0.11443 |
| z | -8.06224 | 7.90555 | -0.15670 |
| μ [Debye] | 7.25105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99759231 | Eh |
| Final Single Point Energy | -1385.0250972 | |
| CPCM Dielectric | -0.03714231 | Eh |
| Nuclear Repulsion | 2963.3565646 | Eh |
| Dispersion correction | -0.027504894 | Eh |
Report data
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