GENERAL INFO
| Title: | picarbutrazox_Z_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400864 |
| 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 | 1.324045 |
| O1 | C11 | 1.459060 |
| O2 | N7 | 1.349787 |
| O2 | C20 | 1.426970 |
| O3 | C15 | 1.209808 |
| N4 | C15 | 1.365240 |
| N4 | H40 | 1.011370 |
| N4 | C16 | 1.387193 |
| N5 | C17 | 1.328514 |
| N5 | C16 | 1.325445 |
| N6 | N9 | 1.321386 |
| N6 | C30 | 1.446224 |
| N6 | C22 | 1.336078 |
| N7 | C18 | 1.274309 |
| N8 | N10 | 1.329114 |
| N8 | C22 | 1.311263 |
| N9 | N10 | 1.274643 |
| C11 | C14 | 1.522002 |
| C11 | C13 | 1.522144 |
| C11 | C12 | 1.522323 |
| C12 | H31 | 1.090773 |
| C12 | H33 | 1.087915 |
| C12 | H32 | 1.091513 |
| C13 | H36 | 1.091364 |
| C13 | H34 | 1.089805 |
| C13 | H35 | 1.091375 |
| C14 | H38 | 1.088215 |
| C14 | H37 | 1.090701 |
| C14 | H39 | 1.091437 |
| C16 | C21 | 1.398359 |
| C17 | C23 | 1.384665 |
| C17 | C20 | 1.501392 |
| C18 | C22 | 1.473797 |
| C18 | C19 | 1.474578 |
| C19 | C25 | 1.398457 |
| C19 | C26 | 1.394099 |
| C20 | H42 | 1.092005 |
| C20 | H41 | 1.089410 |
| C21 | C24 | 1.381130 |
| C21 | H43 | 1.076828 |
| C23 | H44 | 1.081249 |
| C23 | C24 | 1.388084 |
| C24 | H45 | 1.082310 |
| C25 | C27 | 1.382745 |
| C25 | H46 | 1.081660 |
| C26 | H47 | 1.081413 |
| C26 | C28 | 1.388304 |
| C27 | C29 | 1.390312 |
| C27 | H48 | 1.082310 |
| C28 | C29 | 1.385508 |
| C28 | H49 | 1.082199 |
| C29 | H50 | 1.082371 |
| C30 | H52 | 1.085732 |
| C30 | H51 | 1.086176 |
| C30 | H53 | 1.087097 |
Solvation input
| CPCM Dielectric | -0.03815214Eh |
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 | -1384.99978553 | Eh |
| Nuclear Repulsion | 2815.92920683 | Eh |
| Electronic Energy | -4200.92899236 | Eh |
| One Electron Energy | -7480.75460223 | Eh |
| Two Electron Energy | 3279.82560986 | Eh |
| Potential Energy | -2764.23358719 | Eh |
| Kinetic Energy | 1379.23380166 | Eh |
| Virial Ratio | 2.00418057 | |
| Dispersion correction | -0.026300735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.95026 | 33.80606 | -2.14421 |
| y | 2.19747 | -2.79403 | -0.59656 |
| z | -10.08118 | 7.75841 | -2.32277 |
| μ [Debye] | 8.17684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99978553 | Eh |
| Final Single Point Energy | -1385.02608626 | |
| CPCM Dielectric | -0.03815214 | Eh |
| Nuclear Repulsion | 2815.92920683 | Eh |
| Dispersion correction | -0.026300735 | Eh |
Report data
This HTML file
