GENERAL INFO
| Title: | picarbutrazox_Z_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400949 |
| 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 | 1.324741 |
| O1 | C11 | 1.459569 |
| O2 | N7 | 1.353557 |
| O2 | C20 | 1.413334 |
| O3 | C15 | 1.209687 |
| N4 | C15 | 1.365268 |
| N4 | H40 | 1.011278 |
| N4 | C16 | 1.387903 |
| N5 | C17 | 1.327605 |
| N5 | C16 | 1.324987 |
| N6 | N9 | 1.321896 |
| N6 | C22 | 1.334876 |
| N6 | C30 | 1.445760 |
| N7 | C18 | 1.274961 |
| N8 | N10 | 1.330271 |
| N8 | C22 | 1.310865 |
| N9 | N10 | 1.274175 |
| C11 | C12 | 1.522181 |
| C11 | C14 | 1.522799 |
| C11 | C13 | 1.522081 |
| C12 | H31 | 1.089825 |
| C12 | H33 | 1.091340 |
| C12 | H32 | 1.091282 |
| C13 | H34 | 1.088175 |
| C13 | H35 | 1.090882 |
| C13 | H36 | 1.091442 |
| C14 | H37 | 1.090831 |
| C14 | H38 | 1.091462 |
| C14 | H39 | 1.087941 |
| C16 | C21 | 1.397270 |
| C17 | C23 | 1.384847 |
| C17 | C20 | 1.504725 |
| C18 | C22 | 1.475001 |
| C18 | C19 | 1.472185 |
| C19 | C25 | 1.394585 |
| C19 | C26 | 1.398276 |
| C20 | H42 | 1.091626 |
| C20 | H41 | 1.093703 |
| C21 | C24 | 1.380981 |
| C21 | H43 | 1.076786 |
| C23 | C24 | 1.388651 |
| C23 | H44 | 1.080265 |
| C24 | H45 | 1.082389 |
| C25 | C27 | 1.387541 |
| C25 | H46 | 1.081579 |
| C26 | C28 | 1.383202 |
| C26 | H47 | 1.081821 |
| C27 | C29 | 1.385864 |
| C27 | H48 | 1.082162 |
| C28 | H49 | 1.082254 |
| C28 | C29 | 1.390229 |
| C29 | H50 | 1.082326 |
| C30 | H53 | 1.086135 |
| C30 | H52 | 1.085795 |
| C30 | H51 | 1.087444 |
Solvation input
| CPCM Dielectric | -0.03893988Eh |
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 | -1385.00078021 | Eh |
| Nuclear Repulsion | 2714.82553275 | Eh |
| Electronic Energy | -4099.82631296 | Eh |
| One Electron Energy | -7279.20814210 | Eh |
| Two Electron Energy | 3179.38182914 | Eh |
| Potential Energy | -2764.20953996 | Eh |
| Kinetic Energy | 1379.20875975 | Eh |
| Virial Ratio | 2.00419952 | |
| Dispersion correction | -0.024460700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.56853 | 34.56446 | -0.00408 |
| y | -6.27462 | 3.98831 | -2.28631 |
| z | 17.15267 | -14.70814 | 2.44453 |
| μ [Debye] | 8.50760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00078021 | Eh |
| Final Single Point Energy | -1385.02524091 | |
| CPCM Dielectric | -0.03893988 | Eh |
| Nuclear Repulsion | 2714.82553275 | Eh |
| Dispersion correction | -0.024460700 | Eh |
Report data
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