GENERAL INFO
| Title: | picarbutrazox_E_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401396 |
| 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 | 1.459101 |
| O1 | C15 | 1.324352 |
| O2 | N7 | 1.346307 |
| O2 | C20 | 1.420397 |
| O3 | C15 | 1.210049 |
| N4 | H40 | 1.011249 |
| N4 | C15 | 1.364859 |
| N4 | C16 | 1.387175 |
| N5 | C16 | 1.328576 |
| N5 | C17 | 1.324437 |
| N6 | C22 | 1.342027 |
| N6 | N9 | 1.323065 |
| N6 | C30 | 1.448567 |
| N7 | C18 | 1.273802 |
| N8 | C22 | 1.314000 |
| N8 | N10 | 1.325366 |
| N9 | N10 | 1.274639 |
| C11 | C13 | 1.522348 |
| C11 | C12 | 1.522132 |
| C11 | C14 | 1.522007 |
| C12 | H32 | 1.089843 |
| C12 | H33 | 1.091351 |
| C12 | H31 | 1.091332 |
| C13 | H35 | 1.091627 |
| C13 | H34 | 1.090953 |
| C13 | H36 | 1.087908 |
| C14 | H37 | 1.090933 |
| C14 | H39 | 1.088345 |
| C14 | H38 | 1.091434 |
| C16 | C21 | 1.394887 |
| C17 | C23 | 1.387412 |
| C17 | C20 | 1.504570 |
| C18 | C22 | 1.460036 |
| C18 | C19 | 1.479893 |
| C19 | C26 | 1.392675 |
| C19 | C25 | 1.392464 |
| C20 | H41 | 1.091675 |
| C20 | H42 | 1.093152 |
| C21 | C24 | 1.383938 |
| C21 | H43 | 1.076931 |
| C23 | C24 | 1.385196 |
| C23 | H44 | 1.081456 |
| C24 | H45 | 1.082323 |
| C25 | C27 | 1.386455 |
| C25 | H46 | 1.082063 |
| C26 | C28 | 1.386630 |
| C26 | H47 | 1.082254 |
| C27 | H48 | 1.082064 |
| C27 | C29 | 1.387797 |
| C28 | H49 | 1.082098 |
| C28 | C29 | 1.388019 |
| C29 | H50 | 1.082410 |
| C30 | H53 | 1.086008 |
| C30 | H51 | 1.086785 |
| C30 | H52 | 1.085742 |
Solvation input
| CPCM Dielectric | -0.03963232Eh |
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 | -1385.00072224 | Eh |
| Nuclear Repulsion | 2777.46931937 | Eh |
| Electronic Energy | -4162.47004161 | Eh |
| One Electron Energy | -7404.14864048 | Eh |
| Two Electron Energy | 3241.67859886 | Eh |
| Potential Energy | -2764.23602116 | Eh |
| Kinetic Energy | 1379.23529891 | Eh |
| Virial Ratio | 2.00418016 | |
| Dispersion correction | -0.025621581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.77744 | 30.59851 | -1.17893 |
| y | 16.67523 | -13.57976 | 3.09547 |
| z | -12.97178 | 12.45507 | -0.51671 |
| μ [Debye] | 8.52121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00072224 | Eh |
| Final Single Point Energy | -1385.02634382 | |
| CPCM Dielectric | -0.03963232 | Eh |
| Nuclear Repulsion | 2777.46931937 | Eh |
| Dispersion correction | -0.025621581 | Eh |
Report data
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