GENERAL INFO
| Title: | picarbutrazox_Z_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400879 |
| 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 | 1.456851 |
| O1 | C15 | 1.326541 |
| O2 | C20 | 1.413722 |
| O2 | N7 | 1.362925 |
| O3 | C15 | 1.211079 |
| N4 | C15 | 1.362628 |
| N4 | H40 | 1.020874 |
| N4 | C16 | 1.389216 |
| N5 | C16 | 1.324609 |
| N5 | C17 | 1.318786 |
| N6 | N9 | 1.323384 |
| N6 | C22 | 1.332491 |
| N6 | C30 | 1.446876 |
| N7 | C18 | 1.272392 |
| N8 | N10 | 1.329578 |
| N8 | C22 | 1.312076 |
| N9 | N10 | 1.273288 |
| C11 | C13 | 1.521596 |
| C11 | C12 | 1.522191 |
| C11 | C14 | 1.523017 |
| C12 | H32 | 1.088156 |
| C12 | H33 | 1.091829 |
| C12 | H31 | 1.090975 |
| C13 | H36 | 1.091407 |
| C13 | H34 | 1.091019 |
| C13 | H35 | 1.088320 |
| C14 | H38 | 1.091272 |
| C14 | H37 | 1.091681 |
| C14 | H39 | 1.089967 |
| C16 | C21 | 1.394127 |
| C17 | C23 | 1.387652 |
| C17 | C20 | 1.509788 |
| C18 | C22 | 1.475543 |
| C18 | C19 | 1.471735 |
| C19 | C25 | 1.394822 |
| C19 | C26 | 1.396448 |
| C20 | H41 | 1.091842 |
| C20 | H42 | 1.094855 |
| C21 | C24 | 1.386674 |
| C21 | H43 | 1.077800 |
| C23 | H44 | 1.082156 |
| C23 | C24 | 1.386792 |
| C24 | H45 | 1.082527 |
| C25 | H46 | 1.082068 |
| C25 | C27 | 1.386827 |
| C26 | C28 | 1.384177 |
| C26 | H47 | 1.082017 |
| C27 | H48 | 1.082315 |
| C27 | C29 | 1.386796 |
| C28 | H49 | 1.082233 |
| C28 | C29 | 1.389342 |
| C29 | H50 | 1.082318 |
| C30 | H51 | 1.087682 |
| C30 | H52 | 1.087178 |
| C30 | H53 | 1.085731 |
Solvation input
| CPCM Dielectric | -0.03775617Eh |
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 | -1384.99521964 | Eh |
| Nuclear Repulsion | 3018.78037956 | Eh |
| Electronic Energy | -4403.77559920 | Eh |
| One Electron Energy | -7889.01267542 | Eh |
| Two Electron Energy | 3485.23707622 | Eh |
| Potential Energy | -2764.23507508 | Eh |
| Kinetic Energy | 1379.23985544 | Eh |
| Virial Ratio | 2.00417285 | |
| Dispersion correction | -0.029207083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.05539 | 15.77335 | 2.71796 |
| y | 14.28151 | -13.97362 | 0.30789 |
| z | -10.40798 | 9.66299 | -0.74498 |
| μ [Debye] | 7.20594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99521964 | Eh |
| Final Single Point Energy | -1385.02442672 | |
| CPCM Dielectric | -0.03775617 | Eh |
| Nuclear Repulsion | 3018.78037956 | Eh |
| Dispersion correction | -0.029207083 | Eh |
Report data
This HTML file
