GENERAL INFO
| Title: | picarbutrazox_E_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401274 |
| 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 | 1.458868 |
| O1 | C15 | 1.324404 |
| O2 | C20 | 1.423183 |
| O2 | N7 | 1.347601 |
| O3 | C15 | 1.209880 |
| N4 | H40 | 1.011277 |
| N4 | C15 | 1.365351 |
| N4 | C16 | 1.387224 |
| N5 | C16 | 1.329446 |
| N5 | C17 | 1.324420 |
| N6 | N9 | 1.322919 |
| N6 | C22 | 1.340964 |
| N6 | C30 | 1.448471 |
| N7 | C18 | 1.274196 |
| N8 | C22 | 1.313805 |
| N8 | N10 | 1.325874 |
| N9 | N10 | 1.275361 |
| C11 | C14 | 1.522448 |
| C11 | C13 | 1.522375 |
| C11 | C12 | 1.522225 |
| C12 | H32 | 1.090835 |
| C12 | H31 | 1.088230 |
| C12 | H33 | 1.091373 |
| C13 | H35 | 1.091417 |
| C13 | H34 | 1.091412 |
| C13 | H36 | 1.089745 |
| C14 | H37 | 1.091449 |
| C14 | H38 | 1.090831 |
| C14 | H39 | 1.088200 |
| C16 | C21 | 1.394907 |
| C17 | C20 | 1.504859 |
| C17 | C23 | 1.387845 |
| C18 | C22 | 1.460677 |
| C18 | C19 | 1.477983 |
| C19 | C26 | 1.393735 |
| C19 | C25 | 1.393393 |
| C20 | H42 | 1.092741 |
| C20 | H41 | 1.091183 |
| C21 | H43 | 1.077094 |
| C21 | C24 | 1.384268 |
| C23 | H44 | 1.081792 |
| C23 | C24 | 1.384835 |
| C24 | H45 | 1.082373 |
| C25 | C27 | 1.386366 |
| C25 | H46 | 1.082649 |
| C26 | H47 | 1.082173 |
| C26 | C28 | 1.386203 |
| C27 | H48 | 1.082303 |
| C27 | C29 | 1.388045 |
| C28 | C29 | 1.388454 |
| C28 | H49 | 1.082263 |
| C29 | H50 | 1.082416 |
| C30 | H52 | 1.086303 |
| C30 | H53 | 1.086848 |
| C30 | H51 | 1.085696 |
Solvation input
| CPCM Dielectric | -0.03964206Eh |
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 | -1385.00111796 | Eh |
| Nuclear Repulsion | 2801.64663546 | Eh |
| Electronic Energy | -4186.64775342 | Eh |
| One Electron Energy | -7452.51376887 | Eh |
| Two Electron Energy | 3265.86601544 | Eh |
| Potential Energy | -2764.22176030 | Eh |
| Kinetic Energy | 1379.22064234 | Eh |
| Virial Ratio | 2.00419112 | |
| Dispersion correction | -0.026108405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.52777 | 28.89108 | -0.63669 |
| y | 13.74014 | -10.84666 | 2.89348 |
| z | -15.33101 | 14.06045 | -1.27056 |
| μ [Debye] | 8.19386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00111796 | Eh |
| Final Single Point Energy | -1385.02722636 | |
| CPCM Dielectric | -0.03964206 | Eh |
| Nuclear Repulsion | 2801.64663546 | Eh |
| Dispersion correction | -0.026108405 | Eh |
Report data
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