GENERAL INFO
| Title: | picarbutrazox_E_CONF456_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401287 |
| 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 | 1.324520 |
| O1 | C11 | 1.458970 |
| O2 | C20 | 1.422328 |
| O2 | N7 | 1.345734 |
| O3 | C15 | 1.209893 |
| N4 | C15 | 1.365201 |
| N4 | C16 | 1.387023 |
| N4 | H40 | 1.011500 |
| N5 | C16 | 1.324736 |
| N5 | C17 | 1.327553 |
| N6 | N9 | 1.323077 |
| N6 | C30 | 1.447772 |
| N6 | C22 | 1.341182 |
| N7 | C18 | 1.274405 |
| N8 | C22 | 1.314175 |
| N8 | N10 | 1.325574 |
| N9 | N10 | 1.274951 |
| C11 | C12 | 1.522607 |
| C11 | C14 | 1.521946 |
| C11 | C13 | 1.522379 |
| C12 | H31 | 1.090724 |
| C12 | H32 | 1.087864 |
| C12 | H33 | 1.091280 |
| C13 | H34 | 1.091179 |
| C13 | H36 | 1.088051 |
| C13 | H35 | 1.090417 |
| C14 | H37 | 1.091417 |
| C14 | H38 | 1.091376 |
| C14 | H39 | 1.089756 |
| C16 | C21 | 1.399206 |
| C17 | C20 | 1.502475 |
| C17 | C23 | 1.383748 |
| C18 | C19 | 1.479440 |
| C18 | C22 | 1.459599 |
| C19 | C26 | 1.392870 |
| C19 | C25 | 1.393024 |
| C20 | H42 | 1.090907 |
| C20 | H41 | 1.092932 |
| C21 | H43 | 1.076949 |
| C21 | C24 | 1.380713 |
| C23 | H44 | 1.081465 |
| C23 | C24 | 1.388617 |
| C24 | H45 | 1.082361 |
| C25 | H46 | 1.082522 |
| C25 | C27 | 1.386553 |
| C26 | H47 | 1.082802 |
| C26 | C28 | 1.386581 |
| C27 | C29 | 1.388583 |
| C27 | H48 | 1.082349 |
| C28 | C29 | 1.388073 |
| C28 | H49 | 1.082384 |
| C29 | H50 | 1.082455 |
| C30 | H51 | 1.086387 |
| C30 | H53 | 1.086476 |
| C30 | H52 | 1.085618 |
Solvation input
| CPCM Dielectric | -0.04241349Eh |
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 | -1385.00168153 | Eh |
| Nuclear Repulsion | 2820.30301057 | Eh |
| Electronic Energy | -4205.30469210 | Eh |
| One Electron Energy | -7490.32431619 | Eh |
| Two Electron Energy | 3285.01962409 | Eh |
| Potential Energy | -2764.23218612 | Eh |
| Kinetic Energy | 1379.23050459 | Eh |
| Virial Ratio | 2.00418435 | |
| Dispersion correction | -0.025424849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.95460 | 26.62480 | -0.32981 |
| y | 22.70971 | -20.12164 | 2.58807 |
| z | -5.45401 | 3.64127 | -1.81274 |
| μ [Debye] | 8.07512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00168153 | Eh |
| Final Single Point Energy | -1385.02710638 | |
| CPCM Dielectric | -0.04241349 | Eh |
| Nuclear Repulsion | 2820.30301057 | Eh |
| Dispersion correction | -0.025424849 | Eh |
Report data
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