GENERAL INFO
| Title: | picarbutrazox_Z_CONF479_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400883 |
| 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 | 1.324058 |
| O1 | C11 | 1.459575 |
| O2 | C20 | 1.421811 |
| O2 | N7 | 1.350687 |
| O3 | C15 | 1.209873 |
| N4 | C15 | 1.365088 |
| N4 | C16 | 1.387462 |
| N4 | H40 | 1.011444 |
| N5 | C16 | 1.324590 |
| N5 | C17 | 1.327612 |
| N6 | C22 | 1.335716 |
| N6 | N9 | 1.321186 |
| N6 | C30 | 1.445896 |
| N7 | C18 | 1.273860 |
| N8 | C22 | 1.311160 |
| N8 | N10 | 1.329103 |
| N9 | N10 | 1.275205 |
| C11 | C14 | 1.521961 |
| C11 | C12 | 1.521969 |
| C11 | C13 | 1.522684 |
| C12 | H33 | 1.091316 |
| C12 | H32 | 1.088161 |
| C12 | H31 | 1.090776 |
| C13 | H34 | 1.090842 |
| C13 | H36 | 1.091438 |
| C13 | H35 | 1.087627 |
| C14 | H37 | 1.091219 |
| C14 | H39 | 1.089951 |
| C14 | H38 | 1.091405 |
| C16 | C21 | 1.399026 |
| C17 | C23 | 1.383267 |
| C17 | C20 | 1.502587 |
| C18 | C22 | 1.473634 |
| C18 | C19 | 1.472860 |
| C19 | C26 | 1.393863 |
| C19 | C25 | 1.398943 |
| C20 | H41 | 1.091025 |
| C20 | H42 | 1.092831 |
| C21 | C24 | 1.380638 |
| C21 | H43 | 1.076699 |
| C23 | C24 | 1.388270 |
| C23 | H44 | 1.081463 |
| C24 | H45 | 1.082244 |
| C25 | H46 | 1.081635 |
| C25 | C27 | 1.382158 |
| C26 | H47 | 1.081561 |
| C26 | C28 | 1.388148 |
| C27 | C29 | 1.390631 |
| C27 | H48 | 1.082298 |
| C28 | C29 | 1.385161 |
| C28 | H49 | 1.082074 |
| C29 | H50 | 1.082225 |
| C30 | H52 | 1.085546 |
| C30 | H51 | 1.085889 |
| C30 | H53 | 1.086993 |
Solvation input
| CPCM Dielectric | -0.04231195Eh |
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 | -1385.00020455 | Eh |
| Nuclear Repulsion | 2836.14231591 | Eh |
| Electronic Energy | -4221.14252046 | Eh |
| One Electron Energy | -7523.03488652 | Eh |
| Two Electron Energy | 3301.89236606 | Eh |
| Potential Energy | -2764.23586692 | Eh |
| Kinetic Energy | 1379.23566237 | Eh |
| Virial Ratio | 2.00417952 | |
| Dispersion correction | -0.024911983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.89121 | 24.44778 | 1.55657 |
| y | 2.69996 | -4.53118 | -1.83121 |
| z | -8.73594 | 8.07233 | -0.66361 |
| μ [Debye] | 6.33750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00020455 | Eh |
| Final Single Point Energy | -1385.02511653 | |
| CPCM Dielectric | -0.04231195 | Eh |
| Nuclear Repulsion | 2836.14231591 | Eh |
| Dispersion correction | -0.024911983 | Eh |
Report data
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