GENERAL INFO
| Title: | picarbutrazox_E_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401363 |
| 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 | 1.325386 |
| O1 | C11 | 1.457866 |
| O2 | N7 | 1.353483 |
| O2 | C20 | 1.411599 |
| O3 | C15 | 1.209926 |
| N4 | C15 | 1.363426 |
| N4 | H40 | 1.012014 |
| N4 | C16 | 1.387482 |
| N5 | C17 | 1.320909 |
| N5 | C16 | 1.326280 |
| N6 | C22 | 1.340982 |
| N6 | C30 | 1.447663 |
| N6 | N9 | 1.322651 |
| N7 | C18 | 1.274804 |
| N8 | C22 | 1.314481 |
| N8 | N10 | 1.325218 |
| N9 | N10 | 1.275942 |
| C11 | C14 | 1.523107 |
| C11 | C12 | 1.522046 |
| C11 | C13 | 1.522877 |
| C12 | H31 | 1.091189 |
| C12 | H32 | 1.088623 |
| C12 | H33 | 1.091912 |
| C13 | H35 | 1.091140 |
| C13 | H36 | 1.088623 |
| C13 | H34 | 1.092106 |
| C14 | H38 | 1.090355 |
| C14 | H39 | 1.091762 |
| C14 | H37 | 1.091793 |
| C16 | C21 | 1.394174 |
| C17 | C23 | 1.387779 |
| C17 | C20 | 1.508884 |
| C18 | C22 | 1.460950 |
| C18 | C19 | 1.478919 |
| C19 | C25 | 1.390695 |
| C19 | C26 | 1.394029 |
| C20 | H41 | 1.094570 |
| C20 | H42 | 1.092311 |
| C21 | H43 | 1.077816 |
| C21 | C24 | 1.385798 |
| C23 | C24 | 1.386623 |
| C23 | H44 | 1.082304 |
| C24 | H45 | 1.082700 |
| C25 | C27 | 1.387791 |
| C25 | H46 | 1.082203 |
| C26 | C28 | 1.385808 |
| C26 | H47 | 1.082863 |
| C27 | C29 | 1.387620 |
| C27 | H48 | 1.081916 |
| C28 | H49 | 1.082305 |
| C28 | C29 | 1.388570 |
| C29 | H50 | 1.082273 |
| C30 | H52 | 1.086525 |
| C30 | H51 | 1.086821 |
| C30 | H53 | 1.086002 |
Solvation input
| CPCM Dielectric | -0.04137418Eh |
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 | -1384.99735949 | Eh |
| Nuclear Repulsion | 2969.85636516 | Eh |
| Electronic Energy | -4354.85372464 | Eh |
| One Electron Energy | -7789.68071347 | Eh |
| Two Electron Energy | 3434.82698883 | Eh |
| Potential Energy | -2764.21503269 | Eh |
| Kinetic Energy | 1379.21767321 | Eh |
| Virial Ratio | 2.00419055 | |
| Dispersion correction | -0.028822890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.37978 | 20.63336 | 1.25358 |
| y | 18.81894 | -17.18019 | 1.63875 |
| z | -0.35680 | -1.38882 | -1.74562 |
| μ [Debye] | 6.86952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99735949 | Eh |
| Final Single Point Energy | -1385.02618238 | |
| CPCM Dielectric | -0.04137418 | Eh |
| Nuclear Repulsion | 2969.85636516 | Eh |
| Dispersion correction | -0.028822890 | Eh |
Report data
This HTML file
