GENERAL INFO
| Title: | picarbutrazox_E_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401256 |
| 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 | 1.459368 |
| O1 | C15 | 1.324762 |
| O2 | N7 | 1.344979 |
| O2 | C20 | 1.428076 |
| O3 | C15 | 1.209657 |
| N4 | H40 | 1.011346 |
| N4 | C15 | 1.364816 |
| N4 | C16 | 1.387718 |
| N5 | C17 | 1.326680 |
| N5 | C16 | 1.326827 |
| N6 | N9 | 1.323231 |
| N6 | C30 | 1.447477 |
| N6 | C22 | 1.341848 |
| N7 | C18 | 1.274061 |
| N8 | N10 | 1.325535 |
| N8 | C22 | 1.314117 |
| N9 | N10 | 1.274527 |
| C11 | C14 | 1.521988 |
| C11 | C13 | 1.522325 |
| C11 | C12 | 1.522239 |
| C12 | H32 | 1.091355 |
| C12 | H31 | 1.089787 |
| C12 | H33 | 1.091469 |
| C13 | H36 | 1.087704 |
| C13 | H34 | 1.090660 |
| C13 | H35 | 1.091333 |
| C14 | H38 | 1.087902 |
| C14 | H39 | 1.090534 |
| C14 | H37 | 1.091259 |
| C16 | C21 | 1.396499 |
| C17 | C23 | 1.386578 |
| C17 | C20 | 1.502858 |
| C18 | C22 | 1.459588 |
| C18 | C19 | 1.479349 |
| C19 | C25 | 1.392893 |
| C19 | C26 | 1.393371 |
| C20 | H42 | 1.089585 |
| C20 | H41 | 1.091871 |
| C21 | H43 | 1.077128 |
| C21 | C24 | 1.382751 |
| C23 | H44 | 1.081824 |
| C23 | C24 | 1.386524 |
| C24 | H45 | 1.082286 |
| C25 | C27 | 1.386528 |
| C25 | H46 | 1.082892 |
| C26 | C28 | 1.386455 |
| C26 | H47 | 1.082833 |
| C27 | C29 | 1.388207 |
| C27 | H48 | 1.082518 |
| C28 | H49 | 1.082499 |
| C28 | C29 | 1.388849 |
| C29 | H50 | 1.082421 |
| C30 | H53 | 1.086768 |
| C30 | H52 | 1.086171 |
| C30 | H51 | 1.086852 |
Solvation input
| CPCM Dielectric | -0.04077485Eh |
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 | -1384.99997948 | Eh |
| Nuclear Repulsion | 2833.96739219 | Eh |
| Electronic Energy | -4218.96737167 | Eh |
| One Electron Energy | -7517.49847252 | Eh |
| Two Electron Energy | 3298.53110085 | Eh |
| Potential Energy | -2764.23287989 | Eh |
| Kinetic Energy | 1379.23290041 | Eh |
| Virial Ratio | 2.00418137 | |
| Dispersion correction | -0.025762047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.71538 | 26.02079 | 0.30540 |
| y | 7.81172 | -7.28664 | 0.52509 |
| z | -13.99947 | 11.13015 | -2.86932 |
| μ [Debye] | 7.45487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99997948 | Eh |
| Final Single Point Energy | -1385.02574153 | |
| CPCM Dielectric | -0.04077485 | Eh |
| Nuclear Repulsion | 2833.96739219 | Eh |
| Dispersion correction | -0.025762047 | Eh |
Report data
This HTML file
