GENERAL INFO
| Title: | picarbutrazox_E_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401404 |
| 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 | 1.457982 |
| O1 | C15 | 1.324526 |
| O2 | N7 | 1.346916 |
| O2 | C20 | 1.423023 |
| O3 | C15 | 1.209956 |
| N4 | H40 | 1.011238 |
| N4 | C15 | 1.364898 |
| N4 | C16 | 1.386857 |
| N5 | C16 | 1.328886 |
| N5 | C17 | 1.324524 |
| N6 | N9 | 1.323190 |
| N6 | C22 | 1.341486 |
| N6 | C30 | 1.447753 |
| N7 | C18 | 1.273759 |
| N8 | N10 | 1.325370 |
| N8 | C22 | 1.314106 |
| N9 | N10 | 1.274797 |
| C11 | C12 | 1.522207 |
| C11 | C14 | 1.522232 |
| C11 | C13 | 1.522019 |
| C12 | H31 | 1.091184 |
| C12 | H32 | 1.090500 |
| C12 | H33 | 1.087701 |
| C13 | H35 | 1.090493 |
| C13 | H36 | 1.087974 |
| C13 | H34 | 1.091184 |
| C14 | H38 | 1.091358 |
| C14 | H37 | 1.091366 |
| C14 | H39 | 1.089690 |
| C16 | C21 | 1.394936 |
| C17 | C23 | 1.387447 |
| C17 | C20 | 1.504013 |
| C18 | C19 | 1.479974 |
| C18 | C22 | 1.459456 |
| C19 | C25 | 1.392301 |
| C19 | C26 | 1.392067 |
| C20 | H42 | 1.092684 |
| C20 | H41 | 1.090993 |
| C21 | H43 | 1.077118 |
| C21 | C24 | 1.384172 |
| C23 | H44 | 1.081778 |
| C23 | C24 | 1.385125 |
| C24 | H45 | 1.082304 |
| C25 | H46 | 1.082468 |
| C25 | C27 | 1.386537 |
| C26 | C28 | 1.386643 |
| C26 | H47 | 1.082313 |
| C27 | C29 | 1.388279 |
| C27 | H48 | 1.082129 |
| C28 | H49 | 1.082168 |
| C28 | C29 | 1.387824 |
| C29 | H50 | 1.082368 |
| C30 | H53 | 1.085836 |
| C30 | H51 | 1.086612 |
| C30 | H52 | 1.085576 |
Solvation input
| CPCM Dielectric | -0.04001495Eh |
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 | -1385.00064810 | Eh |
| Nuclear Repulsion | 2796.05296208 | Eh |
| Electronic Energy | -4181.05361019 | Eh |
| One Electron Energy | -7441.38961487 | Eh |
| Two Electron Energy | 3260.33600468 | Eh |
| Potential Energy | -2764.24051743 | Eh |
| Kinetic Energy | 1379.23986932 | Eh |
| Virial Ratio | 2.00417678 | |
| Dispersion correction | -0.025760044 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.57958 | 28.80480 | -0.77478 |
| y | 14.69079 | -11.66120 | 3.02958 |
| z | -13.42799 | 12.66503 | -0.76296 |
| μ [Debye] | 8.18157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0006481 | Eh |
| Final Single Point Energy | -1385.02640815 | |
| CPCM Dielectric | -0.04001495 | Eh |
| Nuclear Repulsion | 2796.05296208 | Eh |
| Dispersion correction | -0.025760044 | Eh |
Report data
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