GENERAL INFO
| Title: | picarbutrazox_Z_CONF341_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400913 |
| 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 | 1.458955 |
| O1 | C15 | 1.324548 |
| O2 | C20 | 1.421690 |
| O2 | N7 | 1.347610 |
| O3 | C15 | 1.209947 |
| N4 | H40 | 1.011384 |
| N4 | C16 | 1.387070 |
| N4 | C15 | 1.365403 |
| N5 | C16 | 1.326996 |
| N5 | C17 | 1.325808 |
| N6 | C22 | 1.335877 |
| N6 | N9 | 1.321635 |
| N6 | C30 | 1.446165 |
| N7 | C18 | 1.275052 |
| N8 | C22 | 1.311373 |
| N8 | N10 | 1.329048 |
| N9 | N10 | 1.274714 |
| C11 | C12 | 1.522129 |
| C11 | C13 | 1.522158 |
| C11 | C14 | 1.521794 |
| C12 | H33 | 1.090893 |
| C12 | H31 | 1.091569 |
| C12 | H32 | 1.088317 |
| C13 | H34 | 1.091454 |
| C13 | H36 | 1.089858 |
| C13 | H35 | 1.091303 |
| C14 | H37 | 1.088277 |
| C14 | H39 | 1.090890 |
| C14 | H38 | 1.091474 |
| C16 | C21 | 1.395874 |
| C17 | C23 | 1.386924 |
| C17 | C20 | 1.500970 |
| C18 | C19 | 1.473548 |
| C18 | C22 | 1.474121 |
| C19 | C25 | 1.394421 |
| C19 | C26 | 1.398976 |
| C20 | H42 | 1.091516 |
| C20 | H41 | 1.095770 |
| C21 | C24 | 1.382493 |
| C21 | H43 | 1.076972 |
| C23 | C24 | 1.386986 |
| C23 | H44 | 1.081069 |
| C24 | H45 | 1.082325 |
| C25 | C27 | 1.388184 |
| C25 | H46 | 1.081274 |
| C26 | C28 | 1.382369 |
| C26 | H47 | 1.081622 |
| C27 | H48 | 1.082181 |
| C27 | C29 | 1.385331 |
| C28 | C29 | 1.390574 |
| C28 | H49 | 1.082309 |
| C29 | H50 | 1.082266 |
| C30 | H53 | 1.086169 |
| C30 | H52 | 1.087537 |
| C30 | H51 | 1.085906 |
Solvation input
| CPCM Dielectric | -0.03770252Eh |
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 | -1384.99917812 | Eh |
| Nuclear Repulsion | 2712.81578134 | Eh |
| Electronic Energy | -4097.81495946 | Eh |
| One Electron Energy | -7274.60703022 | Eh |
| Two Electron Energy | 3176.79207076 | Eh |
| Potential Energy | -2764.21338398 | Eh |
| Kinetic Energy | 1379.21420586 | Eh |
| Virial Ratio | 2.00419440 | |
| Dispersion correction | -0.024666379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.17936 | 38.13262 | -2.04674 |
| y | 12.00962 | -9.16560 | 2.84402 |
| z | 0.71877 | -0.88073 | -0.16196 |
| μ [Debye] | 8.91581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99917812 | Eh |
| Final Single Point Energy | -1385.0238445 | |
| CPCM Dielectric | -0.03770252 | Eh |
| Nuclear Repulsion | 2712.81578134 | Eh |
| Dispersion correction | -0.024666379 | Eh |
Report data
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