GENERAL INFO
| Title: | picarbutrazox_Z_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400971 |
| 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 | 1.324769 |
| O1 | C11 | 1.459435 |
| O2 | C20 | 1.415570 |
| O2 | N7 | 1.354001 |
| O3 | C15 | 1.209853 |
| N4 | C15 | 1.365032 |
| N4 | H40 | 1.011263 |
| N4 | C16 | 1.387978 |
| N5 | C17 | 1.325757 |
| N5 | C16 | 1.327094 |
| N6 | C30 | 1.446027 |
| N6 | C22 | 1.334976 |
| N6 | N9 | 1.321360 |
| N7 | C18 | 1.273950 |
| N8 | N10 | 1.329730 |
| N8 | C22 | 1.310708 |
| N9 | N10 | 1.274878 |
| C11 | C13 | 1.522127 |
| C11 | C14 | 1.522125 |
| C11 | C12 | 1.522272 |
| C12 | H32 | 1.091420 |
| C12 | H31 | 1.088180 |
| C12 | H33 | 1.090788 |
| C13 | H36 | 1.091574 |
| C13 | H35 | 1.088096 |
| C13 | H34 | 1.090792 |
| C14 | H39 | 1.091361 |
| C14 | H37 | 1.089872 |
| C14 | H38 | 1.091330 |
| C16 | C21 | 1.396232 |
| C17 | C23 | 1.386438 |
| C17 | C20 | 1.504991 |
| C18 | C19 | 1.471849 |
| C18 | C22 | 1.474438 |
| C19 | C25 | 1.394102 |
| C19 | C26 | 1.399124 |
| C20 | H42 | 1.093073 |
| C20 | H41 | 1.092183 |
| C21 | H43 | 1.076685 |
| C21 | C24 | 1.382474 |
| C23 | C24 | 1.386584 |
| C23 | H44 | 1.080922 |
| C24 | H45 | 1.082416 |
| C25 | H46 | 1.081780 |
| C25 | C27 | 1.388037 |
| C26 | C28 | 1.382310 |
| C26 | H47 | 1.081873 |
| C27 | H48 | 1.082290 |
| C27 | C29 | 1.385381 |
| C28 | H49 | 1.082385 |
| C28 | C29 | 1.390935 |
| C29 | H50 | 1.082367 |
| C30 | H51 | 1.086519 |
| C30 | H52 | 1.087997 |
| C30 | H53 | 1.086852 |
Solvation input
| CPCM Dielectric | -0.03948200Eh |
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 | -1385.00136801 | Eh |
| Nuclear Repulsion | 2739.84053507 | Eh |
| Electronic Energy | -4124.84190308 | Eh |
| One Electron Energy | -7329.32170030 | Eh |
| Two Electron Energy | 3204.47979722 | Eh |
| Potential Energy | -2764.21336877 | Eh |
| Kinetic Energy | 1379.21200076 | Eh |
| Virial Ratio | 2.00419759 | |
| Dispersion correction | -0.024722968 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.89812 | 36.51314 | -1.38499 |
| y | 14.05145 | -11.70204 | 2.34941 |
| z | 3.05746 | -5.10825 | -2.05080 |
| μ [Debye] | 8.67334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00136801 | Eh |
| Final Single Point Energy | -1385.02609098 | |
| CPCM Dielectric | -0.039482 | Eh |
| Nuclear Repulsion | 2739.84053507 | Eh |
| Dispersion correction | -0.024722968 | Eh |
Report data
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