GENERAL INFO
| Title: | picarbutrazox_E_CONF452_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401289 |
| 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 | 1.324307 |
| O1 | C11 | 1.458810 |
| O2 | C20 | 1.422393 |
| O2 | N7 | 1.345569 |
| O3 | C15 | 1.210063 |
| N4 | C15 | 1.365128 |
| N4 | C16 | 1.386965 |
| N4 | H40 | 1.011470 |
| N5 | C16 | 1.324632 |
| N5 | C17 | 1.327610 |
| N6 | N9 | 1.322820 |
| N6 | C30 | 1.447784 |
| N6 | C22 | 1.341365 |
| N7 | C18 | 1.274796 |
| N8 | C22 | 1.314414 |
| N8 | N10 | 1.325334 |
| N9 | N10 | 1.275026 |
| C11 | C14 | 1.522486 |
| C11 | C13 | 1.522058 |
| C11 | C12 | 1.522457 |
| C12 | H33 | 1.091322 |
| C12 | H31 | 1.088052 |
| C12 | H32 | 1.090636 |
| C13 | H36 | 1.091427 |
| C13 | H35 | 1.091335 |
| C13 | H34 | 1.089798 |
| C14 | H38 | 1.090736 |
| C14 | H39 | 1.088015 |
| C14 | H37 | 1.091331 |
| C16 | C21 | 1.399112 |
| C17 | C20 | 1.502334 |
| C17 | C23 | 1.383568 |
| C18 | C19 | 1.479351 |
| C18 | C22 | 1.459977 |
| C19 | C26 | 1.392912 |
| C19 | C25 | 1.393051 |
| C20 | H42 | 1.090872 |
| C20 | H41 | 1.092884 |
| C21 | H43 | 1.076954 |
| C21 | C24 | 1.380773 |
| C23 | H44 | 1.081476 |
| C23 | C24 | 1.388645 |
| C24 | H45 | 1.082290 |
| C25 | H46 | 1.082246 |
| C25 | C27 | 1.386411 |
| C26 | H47 | 1.082570 |
| C26 | C28 | 1.386412 |
| C27 | C29 | 1.388286 |
| C27 | H48 | 1.082222 |
| C28 | C29 | 1.387836 |
| C28 | H49 | 1.082237 |
| C29 | H50 | 1.082427 |
| C30 | H53 | 1.086386 |
| C30 | H52 | 1.086365 |
| C30 | H51 | 1.085619 |
Solvation input
| CPCM Dielectric | -0.04228473Eh |
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 | -1385.00154893 | Eh |
| Nuclear Repulsion | 2822.59111704 | Eh |
| Electronic Energy | -4207.59266597 | Eh |
| One Electron Energy | -7494.92539647 | Eh |
| Two Electron Energy | 3287.33273050 | Eh |
| Potential Energy | -2764.23521179 | Eh |
| Kinetic Energy | 1379.23366286 | Eh |
| Virial Ratio | 2.00418195 | |
| Dispersion correction | -0.025414210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.47380 | 26.26629 | -0.20751 |
| y | 22.79353 | -20.23378 | 2.55975 |
| z | -5.52237 | 3.67944 | -1.84293 |
| μ [Debye] | 8.03456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00154893 | Eh |
| Final Single Point Energy | -1385.02696314 | |
| CPCM Dielectric | -0.04228473 | Eh |
| Nuclear Repulsion | 2822.59111704 | Eh |
| Dispersion correction | -0.025414210 | Eh |
Report data
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