GENERAL INFO
| Title: | picarbutrazox_Z_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400860 |
| 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 | 1.459986 |
| O1 | C15 | 1.324315 |
| O2 | N7 | 1.349696 |
| O2 | C20 | 1.427736 |
| O3 | C15 | 1.209775 |
| N4 | C16 | 1.387608 |
| N4 | H40 | 1.011415 |
| N4 | C15 | 1.365473 |
| N5 | C17 | 1.328573 |
| N5 | C16 | 1.326216 |
| N6 | C30 | 1.445925 |
| N6 | N9 | 1.321169 |
| N6 | C22 | 1.336378 |
| N7 | C18 | 1.274331 |
| N8 | C22 | 1.311246 |
| N8 | N10 | 1.329115 |
| N9 | N10 | 1.274459 |
| C11 | C14 | 1.521947 |
| C11 | C12 | 1.521772 |
| C11 | C13 | 1.522518 |
| C12 | H31 | 1.089843 |
| C12 | H33 | 1.091359 |
| C12 | H32 | 1.091382 |
| C13 | H35 | 1.087820 |
| C13 | H36 | 1.090652 |
| C13 | H34 | 1.091343 |
| C14 | H38 | 1.087915 |
| C14 | H39 | 1.090604 |
| C14 | H37 | 1.091317 |
| C16 | C21 | 1.397976 |
| C17 | C23 | 1.385114 |
| C17 | C20 | 1.501664 |
| C18 | C22 | 1.473905 |
| C18 | C19 | 1.474737 |
| C19 | C25 | 1.398646 |
| C19 | C26 | 1.394186 |
| C20 | H42 | 1.089253 |
| C20 | H41 | 1.091916 |
| C21 | C24 | 1.381095 |
| C21 | H43 | 1.076774 |
| C23 | H44 | 1.081117 |
| C23 | C24 | 1.387609 |
| C24 | H45 | 1.082272 |
| C25 | H46 | 1.081617 |
| C25 | C27 | 1.382814 |
| C26 | H47 | 1.081422 |
| C26 | C28 | 1.388133 |
| C27 | H48 | 1.082335 |
| C27 | C29 | 1.390049 |
| C28 | C29 | 1.385677 |
| C28 | H49 | 1.082160 |
| C29 | H50 | 1.082273 |
| C30 | H53 | 1.085873 |
| C30 | H51 | 1.085952 |
| C30 | H52 | 1.087007 |
Solvation input
| CPCM Dielectric | -0.03784388Eh |
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 | -1384.99954896 | Eh |
| Nuclear Repulsion | 2805.89863376 | Eh |
| Electronic Energy | -4190.89818271 | Eh |
| One Electron Energy | -7460.67298043 | Eh |
| Two Electron Energy | 3269.77479772 | Eh |
| Potential Energy | -2764.22945577 | Eh |
| Kinetic Energy | 1379.22990681 | Eh |
| Virial Ratio | 2.00418323 | |
| Dispersion correction | -0.026163699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.28414 | 33.37929 | -1.90485 |
| y | 2.83651 | -3.18375 | -0.34724 |
| z | 13.26192 | -10.67193 | 2.58999 |
| μ [Debye] | 8.21950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99954896 | Eh |
| Final Single Point Energy | -1385.02571265 | |
| CPCM Dielectric | -0.03784388 | Eh |
| Nuclear Repulsion | 2805.89863376 | Eh |
| Dispersion correction | -0.026163699 | Eh |
Report data
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