GENERAL INFO
| Title: | picarbutrazox_Z_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400965 |
| 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 | 1.458571 |
| O1 | C15 | 1.324561 |
| O2 | C20 | 1.412866 |
| O2 | N7 | 1.354905 |
| O3 | C15 | 1.209741 |
| N4 | H40 | 1.011280 |
| N4 | C15 | 1.364789 |
| N4 | C16 | 1.387334 |
| N5 | C17 | 1.326231 |
| N5 | C16 | 1.325870 |
| N6 | C30 | 1.446040 |
| N6 | N9 | 1.322144 |
| N6 | C22 | 1.334521 |
| N7 | C18 | 1.274395 |
| N8 | N10 | 1.330406 |
| N8 | C22 | 1.310776 |
| N9 | N10 | 1.274158 |
| C11 | C14 | 1.521904 |
| C11 | C12 | 1.522177 |
| C11 | C13 | 1.522265 |
| C12 | H31 | 1.091403 |
| C12 | H32 | 1.089856 |
| C12 | H33 | 1.091404 |
| C13 | H34 | 1.090886 |
| C13 | H35 | 1.091510 |
| C13 | H36 | 1.087957 |
| C14 | H38 | 1.091500 |
| C14 | H37 | 1.090824 |
| C14 | H39 | 1.088286 |
| C16 | C21 | 1.396604 |
| C17 | C23 | 1.385993 |
| C17 | C20 | 1.504592 |
| C18 | C22 | 1.474545 |
| C18 | C19 | 1.471735 |
| C19 | C25 | 1.398478 |
| C19 | C26 | 1.394252 |
| C20 | H42 | 1.093327 |
| C20 | H41 | 1.092196 |
| C21 | C24 | 1.381926 |
| C21 | H43 | 1.076825 |
| C23 | H44 | 1.081011 |
| C23 | C24 | 1.387752 |
| C24 | H45 | 1.082414 |
| C25 | C27 | 1.382868 |
| C25 | H46 | 1.081768 |
| C26 | H47 | 1.081633 |
| C26 | C28 | 1.387749 |
| C27 | C29 | 1.390380 |
| C27 | H48 | 1.082275 |
| C28 | H49 | 1.082142 |
| C28 | C29 | 1.385697 |
| C29 | H50 | 1.082293 |
| C30 | H52 | 1.086391 |
| C30 | H51 | 1.087439 |
| C30 | H53 | 1.085905 |
Solvation input
| CPCM Dielectric | -0.03879757Eh |
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 | -1385.00099016 | Eh |
| Nuclear Repulsion | 2733.69071597 | Eh |
| Electronic Energy | -4118.69170613 | Eh |
| One Electron Energy | -7317.05885492 | Eh |
| Two Electron Energy | 3198.36714879 | Eh |
| Potential Energy | -2764.22332113 | Eh |
| Kinetic Energy | 1379.22233097 | Eh |
| Virial Ratio | 2.00418980 | |
| Dispersion correction | -0.024719076 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.31271 | 36.34927 | -0.96344 |
| y | 12.58273 | -10.39306 | 2.18967 |
| z | 1.16891 | -3.49351 | -2.32460 |
| μ [Debye] | 8.47856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00099016 | Eh |
| Final Single Point Energy | -1385.02570924 | |
| CPCM Dielectric | -0.03879757 | Eh |
| Nuclear Repulsion | 2733.69071597 | Eh |
| Dispersion correction | -0.024719076 | Eh |
Report data
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