GENERAL INFO
| Title: | picarbutrazox_E_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401373 |
| 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 | 1.324388 |
| O1 | C11 | 1.460112 |
| O2 | C20 | 1.414276 |
| O2 | N7 | 1.347814 |
| O3 | C15 | 1.209781 |
| N4 | H40 | 1.011288 |
| N4 | C16 | 1.387789 |
| N4 | C15 | 1.365727 |
| N5 | C16 | 1.325965 |
| N5 | C17 | 1.326887 |
| N6 | C30 | 1.447956 |
| N6 | C22 | 1.341425 |
| N6 | N9 | 1.322773 |
| N7 | C18 | 1.275028 |
| N8 | C22 | 1.314209 |
| N8 | N10 | 1.325111 |
| N9 | N10 | 1.274973 |
| C11 | C12 | 1.522452 |
| C11 | C13 | 1.521811 |
| C11 | C14 | 1.521878 |
| C12 | H32 | 1.087848 |
| C12 | H33 | 1.091109 |
| C12 | H31 | 1.091807 |
| C13 | H36 | 1.089726 |
| C13 | H34 | 1.091252 |
| C13 | H35 | 1.091214 |
| C14 | H38 | 1.091171 |
| C14 | H39 | 1.088556 |
| C14 | H37 | 1.091818 |
| C16 | C21 | 1.396813 |
| C17 | C20 | 1.504929 |
| C17 | C23 | 1.385493 |
| C18 | C19 | 1.480174 |
| C18 | C22 | 1.459488 |
| C19 | C26 | 1.391732 |
| C19 | C25 | 1.392286 |
| C20 | H41 | 1.093967 |
| C20 | H42 | 1.091898 |
| C21 | C24 | 1.381550 |
| C21 | H43 | 1.076779 |
| C23 | H44 | 1.080463 |
| C23 | C24 | 1.387838 |
| C24 | H45 | 1.082372 |
| C25 | H46 | 1.081855 |
| C25 | C27 | 1.386502 |
| C26 | H47 | 1.081837 |
| C26 | C28 | 1.386812 |
| C27 | H48 | 1.081792 |
| C27 | C29 | 1.387564 |
| C28 | H49 | 1.081654 |
| C28 | C29 | 1.387392 |
| C29 | H50 | 1.082417 |
| C30 | H51 | 1.086244 |
| C30 | H53 | 1.086354 |
| C30 | H52 | 1.085643 |
Solvation input
| CPCM Dielectric | -0.04002346Eh |
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 | -1385.00170626 | Eh |
| Nuclear Repulsion | 2736.36061357 | Eh |
| Electronic Energy | -4121.36231984 | Eh |
| One Electron Energy | -7321.86251122 | Eh |
| Two Electron Energy | 3200.50019138 | Eh |
| Potential Energy | -2764.22994083 | Eh |
| Kinetic Energy | 1379.22823457 | Eh |
| Virial Ratio | 2.00418602 | |
| Dispersion correction | -0.024886527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.30011 | 30.13276 | -1.16735 |
| y | 18.55993 | -16.96927 | 1.59066 |
| z | -22.36665 | 19.47522 | -2.89143 |
| μ [Debye] | 8.89747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00170626 | Eh |
| Final Single Point Energy | -1385.02659279 | |
| CPCM Dielectric | -0.04002346 | Eh |
| Nuclear Repulsion | 2736.36061357 | Eh |
| Dispersion correction | -0.024886527 | Eh |
Report data
This HTML file
