GENERAL INFO
| Title: | picarbutrazox_E_CONF225_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401380 |
| 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 | 1.459192 |
| O1 | C15 | 1.324405 |
| O2 | N7 | 1.346656 |
| O2 | C20 | 1.422829 |
| O3 | C15 | 1.210007 |
| N4 | C16 | 1.387423 |
| N4 | C15 | 1.364905 |
| N4 | H40 | 1.011362 |
| N5 | C16 | 1.328708 |
| N5 | C17 | 1.325356 |
| N6 | N9 | 1.322517 |
| N6 | C22 | 1.341638 |
| N6 | C30 | 1.448184 |
| N7 | C18 | 1.273908 |
| N8 | C22 | 1.313923 |
| N8 | N10 | 1.325174 |
| N9 | N10 | 1.275211 |
| C11 | C14 | 1.522328 |
| C11 | C13 | 1.522311 |
| C11 | C12 | 1.521866 |
| C12 | H32 | 1.091494 |
| C12 | H31 | 1.090742 |
| C12 | H33 | 1.087963 |
| C13 | H34 | 1.091352 |
| C13 | H36 | 1.089766 |
| C13 | H35 | 1.091374 |
| C14 | H37 | 1.091501 |
| C14 | H38 | 1.090785 |
| C14 | H39 | 1.087995 |
| C16 | C21 | 1.395402 |
| C17 | C20 | 1.504443 |
| C17 | C23 | 1.387325 |
| C18 | C19 | 1.479863 |
| C18 | C22 | 1.458599 |
| C19 | C25 | 1.391982 |
| C19 | C26 | 1.392965 |
| C20 | H42 | 1.092408 |
| C20 | H41 | 1.090866 |
| C21 | H43 | 1.076838 |
| C21 | C24 | 1.383328 |
| C23 | H44 | 1.081911 |
| C23 | C24 | 1.385119 |
| C24 | H45 | 1.082286 |
| C25 | C27 | 1.386925 |
| C25 | H46 | 1.082521 |
| C26 | C28 | 1.386221 |
| C26 | H47 | 1.082802 |
| C27 | H48 | 1.082323 |
| C27 | C29 | 1.388027 |
| C28 | H49 | 1.082286 |
| C28 | C29 | 1.388510 |
| C29 | H50 | 1.082446 |
| C30 | H51 | 1.086588 |
| C30 | H53 | 1.086414 |
| C30 | H52 | 1.085569 |
Solvation input
| CPCM Dielectric | -0.04043271Eh |
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 | -1385.00096297 | Eh |
| Nuclear Repulsion | 2793.18115791 | Eh |
| Electronic Energy | -4178.18212088 | Eh |
| One Electron Energy | -7435.80440928 | Eh |
| Two Electron Energy | 3257.62228840 | Eh |
| Potential Energy | -2764.23652896 | Eh |
| Kinetic Energy | 1379.23556599 | Eh |
| Virial Ratio | 2.00418014 | |
| Dispersion correction | -0.025396183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.16381 | 28.99612 | -1.16769 |
| y | 15.42885 | -12.53024 | 2.89861 |
| z | -11.00037 | 11.56038 | 0.56001 |
| μ [Debye] | 8.06958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00096297 | Eh |
| Final Single Point Energy | -1385.02635915 | |
| CPCM Dielectric | -0.04043271 | Eh |
| Nuclear Repulsion | 2793.18115791 | Eh |
| Dispersion correction | -0.025396183 | Eh |
Report data
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