GENERAL INFO
| Title: | fenquinotrione_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376925 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H17ClN2O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.721020 |
| O2 | C13 | 1.299267 |
| O2 | H47 | 0.996484 |
| O3 | C14 | 1.221891 |
| O4 | C15 | 1.229805 |
| O5 | C17 | 1.216130 |
| O6 | C29 | 1.343309 |
| O6 | C30 | 1.414533 |
| N7 | C20 | 1.428841 |
| N7 | C18 | 1.384011 |
| N7 | C17 | 1.368862 |
| N8 | C19 | 1.368343 |
| N8 | C16 | 1.274867 |
| C9 | C14 | 1.459585 |
| C9 | C15 | 1.446674 |
| C9 | C13 | 1.386395 |
| C10 | C12 | 1.518191 |
| C10 | H32 | 1.089574 |
| C10 | C11 | 1.518733 |
| C10 | H31 | 1.092392 |
| C11 | C13 | 1.486944 |
| C11 | H33 | 1.091857 |
| C11 | H34 | 1.096359 |
| C12 | C14 | 1.504949 |
| C12 | H35 | 1.096487 |
| C12 | H36 | 1.090813 |
| C15 | C16 | 1.500334 |
| C16 | C17 | 1.469585 |
| C18 | C21 | 1.394922 |
| C18 | C19 | 1.406239 |
| C19 | C22 | 1.403458 |
| C20 | C23 | 1.387752 |
| C20 | C24 | 1.382672 |
| C21 | H37 | 1.080605 |
| C21 | C25 | 1.379093 |
| C22 | C26 | 1.376588 |
| C23 | H38 | 1.082551 |
| C23 | C27 | 1.381007 |
| C24 | H39 | 1.082995 |
| C24 | C28 | 1.387111 |
| C25 | H40 | 1.081735 |
| C25 | C26 | 1.393304 |
| C26 | H41 | 1.081038 |
| C27 | H42 | 1.082845 |
| C27 | C29 | 1.397604 |
| C28 | H43 | 1.081142 |
| C28 | C29 | 1.393529 |
| C30 | H46 | 1.093255 |
| C30 | H45 | 1.093234 |
| C30 | H44 | 1.087775 |
Solvation input
| CPCM Dielectric | -0.04404888Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1794.57313137 | Eh |
| Nuclear Repulsion | 3034.93905651 | Eh |
| Electronic Energy | -4829.51218788 | Eh |
| One Electron Energy | -8491.53203826 | Eh |
| Two Electron Energy | 3662.01985038 | Eh |
| Potential Energy | -3583.00780803 | Eh |
| Kinetic Energy | 1788.43467667 | Eh |
| Virial Ratio | 2.00343231 | |
| Dispersion correction | -0.025244550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.09343 | -17.39911 | 1.69432 |
| y | 28.70537 | -27.08728 | 1.61808 |
| z | 9.39154 | -7.59481 | 1.79674 |
| μ [Debye] | 7.50463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57313137 | Eh |
| Final Single Point Energy | -1794.59837592 | |
| CPCM Dielectric | -0.04404888 | Eh |
| Nuclear Repulsion | 3034.93905651 | Eh |
| Dispersion correction | -0.025244550 | Eh |
Report data
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