GENERAL INFO
| Title: | picarbutrazox_E_CONF319_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401333 |
| 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 | 1.325475 |
| O1 | C11 | 1.455772 |
| O2 | C20 | 1.413571 |
| O2 | N7 | 1.355788 |
| O3 | C15 | 1.209790 |
| N4 | C16 | 1.386073 |
| N4 | H40 | 1.011817 |
| N4 | C15 | 1.363146 |
| N5 | C16 | 1.324932 |
| N5 | C17 | 1.322381 |
| N6 | N9 | 1.322918 |
| N6 | C22 | 1.341391 |
| N6 | C30 | 1.447645 |
| N7 | C18 | 1.276338 |
| N8 | N10 | 1.324245 |
| N8 | C22 | 1.314382 |
| N9 | N10 | 1.275051 |
| C11 | C13 | 1.522522 |
| C11 | C14 | 1.521844 |
| C11 | C12 | 1.521932 |
| C12 | H32 | 1.091595 |
| C12 | H33 | 1.088366 |
| C12 | H31 | 1.090771 |
| C13 | H36 | 1.091875 |
| C13 | H34 | 1.091552 |
| C13 | H35 | 1.089585 |
| C14 | H39 | 1.090646 |
| C14 | H38 | 1.091334 |
| C14 | H37 | 1.088375 |
| C16 | C21 | 1.395667 |
| C17 | C20 | 1.508242 |
| C17 | C23 | 1.385893 |
| C18 | C22 | 1.462255 |
| C18 | C19 | 1.479524 |
| C19 | C26 | 1.392021 |
| C19 | C25 | 1.394387 |
| C20 | H42 | 1.092516 |
| C20 | H41 | 1.093603 |
| C21 | H43 | 1.077751 |
| C21 | C24 | 1.384310 |
| C23 | C24 | 1.387907 |
| C23 | H44 | 1.081876 |
| C24 | H45 | 1.082406 |
| C25 | C27 | 1.385763 |
| C25 | H46 | 1.082035 |
| C26 | H47 | 1.081749 |
| C26 | C28 | 1.387486 |
| C27 | H48 | 1.082319 |
| C27 | C29 | 1.388533 |
| C28 | H49 | 1.082281 |
| C28 | C29 | 1.388279 |
| C29 | H50 | 1.082675 |
| C30 | H51 | 1.085589 |
| C30 | H52 | 1.086231 |
| C30 | H53 | 1.086241 |
Solvation input
| CPCM Dielectric | -0.04115936Eh |
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 | -1384.99530476 | Eh |
| Nuclear Repulsion | 2958.81885797 | Eh |
| Electronic Energy | -4343.81416273 | Eh |
| One Electron Energy | -7767.75726688 | Eh |
| Two Electron Energy | 3423.94310415 | Eh |
| Potential Energy | -2764.23070166 | Eh |
| Kinetic Energy | 1379.23539690 | Eh |
| Virial Ratio | 2.00417616 | |
| Dispersion correction | -0.029742312 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.03805 | 20.40435 | 1.36630 |
| y | 23.25871 | -21.36104 | 1.89767 |
| z | 0.66315 | -2.05302 | -1.38987 |
| μ [Debye] | 6.91429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99530476 | Eh |
| Final Single Point Energy | -1385.02504708 | |
| CPCM Dielectric | -0.04115936 | Eh |
| Nuclear Repulsion | 2958.81885797 | Eh |
| Dispersion correction | -0.029742312 | Eh |
Report data
This HTML file
