GENERAL INFO
| Title: | picarbutrazox_E_CONF442_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401294 |
| 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 | 1.458511 |
| O1 | C15 | 1.323861 |
| O2 | C20 | 1.426012 |
| O2 | N7 | 1.344792 |
| O3 | C15 | 1.209789 |
| N4 | C16 | 1.386953 |
| N4 | C15 | 1.365213 |
| N4 | H40 | 1.011215 |
| N5 | C17 | 1.328542 |
| N5 | C16 | 1.324844 |
| N6 | N9 | 1.322780 |
| N6 | C30 | 1.447455 |
| N6 | C22 | 1.340985 |
| N7 | C18 | 1.275268 |
| N8 | N10 | 1.325159 |
| N8 | C22 | 1.314224 |
| N9 | N10 | 1.275026 |
| C11 | C12 | 1.521921 |
| C11 | C14 | 1.522243 |
| C11 | C13 | 1.522119 |
| C12 | H33 | 1.090982 |
| C12 | H31 | 1.091444 |
| C12 | H32 | 1.088462 |
| C13 | H34 | 1.091306 |
| C13 | H36 | 1.091254 |
| C13 | H35 | 1.089735 |
| C14 | H39 | 1.090839 |
| C14 | H37 | 1.087662 |
| C14 | H38 | 1.091325 |
| C16 | C21 | 1.398621 |
| C17 | C20 | 1.501589 |
| C17 | C23 | 1.383805 |
| C18 | C19 | 1.479457 |
| C18 | C22 | 1.460079 |
| C19 | C26 | 1.392967 |
| C19 | C25 | 1.392615 |
| C20 | H41 | 1.092188 |
| C20 | H42 | 1.089926 |
| C21 | H43 | 1.076906 |
| C21 | C24 | 1.380737 |
| C23 | C24 | 1.388663 |
| C23 | H44 | 1.081426 |
| C24 | H45 | 1.082114 |
| C25 | H46 | 1.082272 |
| C25 | C27 | 1.386255 |
| C26 | C28 | 1.386212 |
| C26 | H47 | 1.081809 |
| C27 | C29 | 1.387599 |
| C27 | H48 | 1.081959 |
| C28 | C29 | 1.387754 |
| C28 | H49 | 1.081980 |
| C29 | H50 | 1.082349 |
| C30 | H52 | 1.085768 |
| C30 | H51 | 1.085972 |
| C30 | H53 | 1.086376 |
Solvation input
| CPCM Dielectric | -0.04228975Eh |
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 | -1385.00102425 | Eh |
| Nuclear Repulsion | 2785.96427720 | Eh |
| Electronic Energy | -4170.96530145 | Eh |
| One Electron Energy | -7421.58553698 | Eh |
| Two Electron Energy | 3250.62023553 | Eh |
| Potential Energy | -2764.24728734 | Eh |
| Kinetic Energy | 1379.24626308 | Eh |
| Virial Ratio | 2.00417240 | |
| Dispersion correction | -0.025019201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.40569 | 28.55115 | -0.85454 |
| y | 24.63399 | -22.06959 | 2.56440 |
| z | -6.42185 | 4.53301 | -1.88885 |
| μ [Debye] | 8.38182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00102425 | Eh |
| Final Single Point Energy | -1385.02604345 | |
| CPCM Dielectric | -0.04228975 | Eh |
| Nuclear Repulsion | 2785.9642772 | Eh |
| Dispersion correction | -0.025019201 | Eh |
Report data
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