GENERAL INFO
| Title: | picarbutrazox_E_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401327 |
| 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 | 1.324511 |
| O1 | C11 | 1.459517 |
| O2 | C20 | 1.427437 |
| O2 | N7 | 1.344716 |
| O3 | C15 | 1.209735 |
| N4 | C15 | 1.365372 |
| N4 | H40 | 1.011599 |
| N4 | C16 | 1.387812 |
| N5 | C17 | 1.327169 |
| N5 | C16 | 1.327172 |
| N6 | C22 | 1.341555 |
| N6 | N9 | 1.323455 |
| N6 | C30 | 1.448012 |
| N7 | C18 | 1.274432 |
| N8 | C22 | 1.314636 |
| N8 | N10 | 1.325721 |
| N9 | N10 | 1.274785 |
| C11 | C14 | 1.522130 |
| C11 | C13 | 1.522278 |
| C11 | C12 | 1.522049 |
| C12 | H32 | 1.088061 |
| C12 | H33 | 1.091317 |
| C12 | H31 | 1.090708 |
| C13 | H35 | 1.090758 |
| C13 | H36 | 1.088045 |
| C13 | H34 | 1.091433 |
| C14 | H37 | 1.091380 |
| C14 | H38 | 1.089810 |
| C14 | H39 | 1.091351 |
| C16 | C21 | 1.396824 |
| C17 | C23 | 1.386359 |
| C17 | C20 | 1.502292 |
| C18 | C19 | 1.480059 |
| C18 | C22 | 1.458475 |
| C19 | C25 | 1.392949 |
| C19 | C26 | 1.392429 |
| C20 | H41 | 1.089614 |
| C20 | H42 | 1.091743 |
| C21 | H43 | 1.076944 |
| C21 | C24 | 1.382348 |
| C23 | H44 | 1.081710 |
| C23 | C24 | 1.386492 |
| C24 | H45 | 1.082267 |
| C25 | H46 | 1.082740 |
| C25 | C27 | 1.386344 |
| C26 | H47 | 1.082739 |
| C26 | C28 | 1.387052 |
| C27 | H48 | 1.082433 |
| C27 | C29 | 1.388718 |
| C28 | H49 | 1.082440 |
| C28 | C29 | 1.388044 |
| C29 | H50 | 1.082455 |
| C30 | H52 | 1.086357 |
| C30 | H53 | 1.085678 |
| C30 | H51 | 1.087171 |
Solvation input
| CPCM Dielectric | -0.04090008Eh |
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 | -1385.00039820 | Eh |
| Nuclear Repulsion | 2829.30827571 | Eh |
| Electronic Energy | -4214.30867392 | Eh |
| One Electron Energy | -7508.14481845 | Eh |
| Two Electron Energy | 3293.83614454 | Eh |
| Potential Energy | -2764.22886869 | Eh |
| Kinetic Energy | 1379.22847048 | Eh |
| Virial Ratio | 2.00418490 | |
| Dispersion correction | -0.025524158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.12602 | 25.95714 | -0.16887 |
| y | 9.12938 | -6.41008 | 2.71930 |
| z | -14.33616 | 13.08451 | -1.25165 |
| μ [Debye] | 7.62105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0003982 | Eh |
| Final Single Point Energy | -1385.02592236 | |
| CPCM Dielectric | -0.04090008 | Eh |
| Nuclear Repulsion | 2829.30827571 | Eh |
| Dispersion correction | -0.025524158 | Eh |
Report data
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