GENERAL INFO
| Title: | picarbutrazox_E_CONF463_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401283 |
| 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 | 1.324452 |
| O1 | C11 | 1.458914 |
| O2 | C20 | 1.421830 |
| O2 | N7 | 1.345433 |
| O3 | C15 | 1.209957 |
| N4 | C15 | 1.364945 |
| N4 | C16 | 1.386920 |
| N4 | H40 | 1.011488 |
| N5 | C16 | 1.324610 |
| N5 | C17 | 1.327238 |
| N6 | N9 | 1.322730 |
| N6 | C30 | 1.448122 |
| N6 | C22 | 1.341498 |
| N7 | C18 | 1.274380 |
| N8 | C22 | 1.314152 |
| N8 | N10 | 1.325479 |
| N9 | N10 | 1.275161 |
| C11 | C12 | 1.522086 |
| C11 | C13 | 1.522642 |
| C11 | C14 | 1.522486 |
| C12 | H32 | 1.091448 |
| C12 | H33 | 1.091350 |
| C12 | H31 | 1.089756 |
| C13 | H35 | 1.091330 |
| C13 | H34 | 1.090741 |
| C13 | H36 | 1.087925 |
| C14 | H38 | 1.091286 |
| C14 | H39 | 1.088056 |
| C14 | H37 | 1.090547 |
| C16 | C21 | 1.399087 |
| C17 | C20 | 1.502828 |
| C17 | C23 | 1.383812 |
| C18 | C19 | 1.479293 |
| C18 | C22 | 1.459730 |
| C19 | C26 | 1.392998 |
| C19 | C25 | 1.393304 |
| C20 | H42 | 1.091106 |
| C20 | H41 | 1.093069 |
| C21 | H43 | 1.076930 |
| C21 | C24 | 1.380801 |
| C23 | H44 | 1.081505 |
| C23 | C24 | 1.388637 |
| C24 | H45 | 1.082389 |
| C25 | H46 | 1.082381 |
| C25 | C27 | 1.386528 |
| C26 | H47 | 1.082781 |
| C26 | C28 | 1.386580 |
| C27 | C29 | 1.388502 |
| C27 | H48 | 1.082358 |
| C28 | C29 | 1.388221 |
| C28 | H49 | 1.082334 |
| C29 | H50 | 1.082438 |
| C30 | H52 | 1.086268 |
| C30 | H51 | 1.086619 |
| C30 | H53 | 1.085676 |
Solvation input
| CPCM Dielectric | -0.04222402Eh |
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 | -1385.00157352 | Eh |
| Nuclear Repulsion | 2832.61730105 | Eh |
| Electronic Energy | -4217.61887457 | Eh |
| One Electron Energy | -7514.95736862 | Eh |
| Two Electron Energy | 3297.33849405 | Eh |
| Potential Energy | -2764.23252424 | Eh |
| Kinetic Energy | 1379.23095072 | Eh |
| Virial Ratio | 2.00418394 | |
| Dispersion correction | -0.025589793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.35728 | 26.18245 | -0.17483 |
| y | 21.50220 | -19.05140 | 2.45080 |
| z | -5.97817 | 4.05189 | -1.92628 |
| μ [Debye] | 7.93577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00157352 | Eh |
| Final Single Point Energy | -1385.02716331 | |
| CPCM Dielectric | -0.04222402 | Eh |
| Nuclear Repulsion | 2832.61730105 | Eh |
| Dispersion correction | -0.025589793 | Eh |
Report data
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