GENERAL INFO
| Title: | picarbutrazox_E_CONF305_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401340 |
| 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 | 1.458889 |
| O1 | C15 | 1.324558 |
| O2 | C20 | 1.414406 |
| O2 | N7 | 1.347012 |
| O3 | C15 | 1.209938 |
| N4 | H40 | 1.011336 |
| N4 | C15 | 1.365809 |
| N4 | C16 | 1.387445 |
| N5 | C16 | 1.325445 |
| N5 | C17 | 1.327351 |
| N6 | C22 | 1.341211 |
| N6 | N9 | 1.323253 |
| N6 | C30 | 1.447658 |
| N7 | C18 | 1.275766 |
| N8 | N10 | 1.325342 |
| N8 | C22 | 1.314645 |
| N9 | N10 | 1.275228 |
| C11 | C14 | 1.521912 |
| C11 | C13 | 1.522529 |
| C11 | C12 | 1.522127 |
| C12 | H32 | 1.091712 |
| C12 | H31 | 1.090988 |
| C12 | H33 | 1.088530 |
| C13 | H34 | 1.091605 |
| C13 | H35 | 1.091469 |
| C13 | H36 | 1.089911 |
| C14 | H39 | 1.088338 |
| C14 | H38 | 1.091094 |
| C14 | H37 | 1.091575 |
| C16 | C21 | 1.396737 |
| C17 | C23 | 1.385835 |
| C17 | C20 | 1.505466 |
| C18 | C19 | 1.480902 |
| C18 | C22 | 1.457889 |
| C19 | C26 | 1.392128 |
| C19 | C25 | 1.392882 |
| C20 | H42 | 1.090888 |
| C20 | H41 | 1.094417 |
| C21 | C24 | 1.381489 |
| C21 | H43 | 1.076852 |
| C23 | H44 | 1.080355 |
| C23 | C24 | 1.388052 |
| C24 | H45 | 1.082492 |
| C25 | C27 | 1.386387 |
| C25 | H46 | 1.082811 |
| C26 | C28 | 1.387083 |
| C26 | H47 | 1.082992 |
| C27 | C29 | 1.388780 |
| C27 | H48 | 1.082548 |
| C28 | C29 | 1.388216 |
| C28 | H49 | 1.082372 |
| C29 | H50 | 1.082437 |
| C30 | H52 | 1.086991 |
| C30 | H51 | 1.086939 |
| C30 | H53 | 1.085712 |
Solvation input
| CPCM Dielectric | -0.04055636Eh |
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 | -1385.00105489 | Eh |
| Nuclear Repulsion | 2713.42649216 | Eh |
| Electronic Energy | -4098.42754705 | Eh |
| One Electron Energy | -7276.06275362 | Eh |
| Two Electron Energy | 3177.63520657 | Eh |
| Potential Energy | -2764.20554589 | Eh |
| Kinetic Energy | 1379.20449101 | Eh |
| Virial Ratio | 2.00420283 | |
| Dispersion correction | -0.024427150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.60436 | 30.79689 | -1.80747 |
| y | 25.91204 | -23.87702 | 2.03502 |
| z | -18.47344 | 16.21660 | -2.25684 |
| μ [Debye] | 8.98718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00105489 | Eh |
| Final Single Point Energy | -1385.02548204 | |
| CPCM Dielectric | -0.04055636 | Eh |
| Nuclear Repulsion | 2713.42649216 | Eh |
| Dispersion correction | -0.024427150 | Eh |
Report data
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