GENERAL INFO
| Title: | picarbutrazox_Z_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400980 |
| 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 | 1.458896 |
| O1 | C15 | 1.324695 |
| O2 | C20 | 1.409542 |
| O2 | N7 | 1.351482 |
| O3 | C15 | 1.209710 |
| N4 | C16 | 1.387733 |
| N4 | H40 | 1.011113 |
| N4 | C15 | 1.364708 |
| N5 | C16 | 1.329092 |
| N5 | C17 | 1.320844 |
| N6 | N9 | 1.321590 |
| N6 | C30 | 1.446325 |
| N6 | C22 | 1.334672 |
| N7 | C18 | 1.273192 |
| N8 | N10 | 1.330106 |
| N8 | C22 | 1.310698 |
| N9 | N10 | 1.274255 |
| C11 | C12 | 1.522038 |
| C11 | C13 | 1.522236 |
| C11 | C14 | 1.521714 |
| C12 | H31 | 1.091486 |
| C12 | H33 | 1.090836 |
| C12 | H32 | 1.088015 |
| C13 | H34 | 1.091331 |
| C13 | H35 | 1.091345 |
| C13 | H36 | 1.089750 |
| C14 | H39 | 1.090853 |
| C14 | H37 | 1.088377 |
| C14 | H38 | 1.091441 |
| C16 | C21 | 1.393517 |
| C17 | C20 | 1.508215 |
| C17 | C23 | 1.388310 |
| C18 | C22 | 1.475553 |
| C18 | C19 | 1.472897 |
| C19 | C26 | 1.397929 |
| C19 | C25 | 1.394134 |
| C20 | H42 | 1.091585 |
| C20 | H41 | 1.094479 |
| C21 | C24 | 1.385068 |
| C21 | H43 | 1.076786 |
| C23 | H44 | 1.082204 |
| C23 | C24 | 1.383893 |
| C24 | H45 | 1.082423 |
| C25 | H46 | 1.081924 |
| C25 | C27 | 1.387683 |
| C26 | C28 | 1.383384 |
| C26 | H47 | 1.081963 |
| C27 | H48 | 1.082195 |
| C27 | C29 | 1.386165 |
| C28 | C29 | 1.390009 |
| C28 | H49 | 1.082293 |
| C29 | H50 | 1.082343 |
| C30 | H53 | 1.086102 |
| C30 | H52 | 1.085697 |
| C30 | H51 | 1.087761 |
Solvation input
| CPCM Dielectric | -0.04020112Eh |
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 | -1384.99857443 | Eh |
| Nuclear Repulsion | 2893.55127151 | Eh |
| Electronic Energy | -4278.54984594 | Eh |
| One Electron Energy | -7636.01355307 | Eh |
| Two Electron Energy | 3357.46370713 | Eh |
| Potential Energy | -2764.23489447 | Eh |
| Kinetic Energy | 1379.23632004 | Eh |
| Virial Ratio | 2.00417786 | |
| Dispersion correction | -0.026545032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.99236 | 27.88643 | -2.10594 |
| y | 13.44936 | -13.12140 | 0.32796 |
| z | 14.02913 | -11.80075 | 2.22838 |
| μ [Debye] | 7.83774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99857443 | Eh |
| Final Single Point Energy | -1385.02511946 | |
| CPCM Dielectric | -0.04020112 | Eh |
| Nuclear Repulsion | 2893.55127151 | Eh |
| Dispersion correction | -0.026545032 | Eh |
Report data
This HTML file
