GENERAL INFO
| Title: | picarbutrazox_Z_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400988 |
| 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 | 1.459084 |
| O1 | C15 | 1.324334 |
| O2 | C20 | 1.411169 |
| O2 | N7 | 1.350951 |
| O3 | C15 | 1.209827 |
| N4 | C15 | 1.364809 |
| N4 | C16 | 1.387158 |
| N4 | H40 | 1.011013 |
| N5 | C16 | 1.328117 |
| N5 | C17 | 1.321994 |
| N6 | N9 | 1.321899 |
| N6 | C30 | 1.446973 |
| N6 | C22 | 1.335517 |
| N7 | C18 | 1.273349 |
| N8 | N10 | 1.329832 |
| N8 | C22 | 1.311292 |
| N9 | N10 | 1.274365 |
| C11 | C13 | 1.522015 |
| C11 | C14 | 1.522134 |
| C11 | C12 | 1.521894 |
| C12 | H33 | 1.091413 |
| C12 | H31 | 1.089757 |
| C12 | H32 | 1.091464 |
| C13 | H36 | 1.090706 |
| C13 | H34 | 1.091445 |
| C13 | H35 | 1.087996 |
| C14 | H37 | 1.088238 |
| C14 | H39 | 1.091440 |
| C14 | H38 | 1.090726 |
| C16 | C21 | 1.394484 |
| C17 | C20 | 1.507405 |
| C17 | C23 | 1.387415 |
| C18 | C22 | 1.475334 |
| C18 | C19 | 1.473921 |
| C19 | C26 | 1.398339 |
| C19 | C25 | 1.394045 |
| C20 | H42 | 1.092073 |
| C20 | H41 | 1.094085 |
| C21 | C24 | 1.384165 |
| C21 | H43 | 1.076817 |
| C23 | H44 | 1.082072 |
| C23 | C24 | 1.385012 |
| C24 | H45 | 1.082377 |
| C25 | H46 | 1.081529 |
| C25 | C27 | 1.388075 |
| C26 | C28 | 1.383113 |
| C26 | H47 | 1.081838 |
| C27 | H48 | 1.082214 |
| C27 | C29 | 1.385954 |
| C28 | C29 | 1.390048 |
| C28 | H49 | 1.082334 |
| C29 | H50 | 1.082383 |
| C30 | H51 | 1.086391 |
| C30 | H53 | 1.085974 |
| C30 | H52 | 1.088318 |
Solvation input
| CPCM Dielectric | -0.04008072Eh |
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 | -1384.99888331 | Eh |
| Nuclear Repulsion | 2883.00976500 | Eh |
| Electronic Energy | -4268.00864831 | Eh |
| One Electron Energy | -7615.02205301 | Eh |
| Two Electron Energy | 3347.01340470 | Eh |
| Potential Energy | -2764.22814906 | Eh |
| Kinetic Energy | 1379.22926575 | Eh |
| Virial Ratio | 2.00418322 | |
| Dispersion correction | -0.026276862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.25897 | 28.13145 | -2.12752 |
| y | 12.73321 | -12.49920 | 0.23401 |
| z | 13.93863 | -11.81596 | 2.12267 |
| μ [Debye] | 7.66208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99888331 | Eh |
| Final Single Point Energy | -1385.02516018 | |
| CPCM Dielectric | -0.04008072 | Eh |
| Nuclear Repulsion | 2883.009765 | Eh |
| Dispersion correction | -0.026276862 | Eh |
Report data
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