GENERAL INFO
| Title: | fenquinotrione_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376927 |
| 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 | 1.721387 |
| O2 | C13 | 1.296367 |
| O2 | H47 | 1.001591 |
| O3 | C14 | 1.220772 |
| O4 | C15 | 1.232440 |
| O5 | C17 | 1.216761 |
| O6 | C29 | 1.342567 |
| O6 | C30 | 1.414451 |
| N7 | C20 | 1.429234 |
| N7 | C18 | 1.385184 |
| N7 | C17 | 1.367727 |
| N8 | C19 | 1.368271 |
| N8 | C16 | 1.274100 |
| C9 | C14 | 1.459881 |
| C9 | C15 | 1.440941 |
| C9 | C13 | 1.389050 |
| C10 | C12 | 1.519395 |
| C10 | H31 | 1.089451 |
| C10 | H32 | 1.092176 |
| C10 | C11 | 1.518681 |
| C11 | H33 | 1.096596 |
| C11 | C13 | 1.486725 |
| C11 | H34 | 1.090881 |
| C12 | C14 | 1.503739 |
| C12 | H36 | 1.096737 |
| C12 | H35 | 1.089904 |
| C15 | C16 | 1.500402 |
| C16 | C17 | 1.468778 |
| C18 | C21 | 1.394989 |
| C18 | C19 | 1.405382 |
| C19 | C22 | 1.403130 |
| C20 | C24 | 1.381402 |
| C20 | C23 | 1.388708 |
| C21 | C25 | 1.379096 |
| C21 | H37 | 1.080460 |
| C22 | C26 | 1.376545 |
| C23 | H38 | 1.082653 |
| C23 | C27 | 1.379601 |
| C24 | H39 | 1.082570 |
| C24 | C28 | 1.388370 |
| C25 | H40 | 1.081813 |
| C25 | C26 | 1.393213 |
| C26 | H41 | 1.081015 |
| C27 | H42 | 1.082648 |
| C27 | C29 | 1.397266 |
| C28 | H43 | 1.081203 |
| C28 | C29 | 1.393384 |
| C30 | H45 | 1.087935 |
| C30 | H46 | 1.092958 |
| C30 | H44 | 1.092945 |
Solvation input
| CPCM Dielectric | -0.04425476Eh |
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 | -1794.57399094 | Eh |
| Nuclear Repulsion | 3020.64050911 | Eh |
| Electronic Energy | -4815.21450005 | Eh |
| One Electron Energy | -8462.99286105 | Eh |
| Two Electron Energy | 3647.77836101 | Eh |
| Potential Energy | -3583.02929825 | Eh |
| Kinetic Energy | 1788.45530731 | Eh |
| Virial Ratio | 2.00342121 | |
| Dispersion correction | -0.024879337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.65256 | -16.05666 | 1.59591 |
| y | 25.62561 | -24.38316 | 1.24245 |
| z | 4.77075 | -4.25030 | 0.52045 |
| μ [Debye] | 5.30832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57399094 | Eh |
| Final Single Point Energy | -1794.59887028 | |
| CPCM Dielectric | -0.04425476 | Eh |
| Nuclear Repulsion | 3020.64050911 | Eh |
| Dispersion correction | -0.024879337 | Eh |
Report data
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