GENERAL INFO
| Title: | fenquinotrione_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376921 |
| 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 | 1.721270 |
| O2 | C13 | 1.296621 |
| O2 | H47 | 1.001058 |
| O3 | C14 | 1.221119 |
| O4 | C15 | 1.232065 |
| O5 | C17 | 1.217157 |
| O6 | C29 | 1.342551 |
| O6 | C30 | 1.414194 |
| N7 | C18 | 1.385399 |
| N7 | C20 | 1.428697 |
| N7 | C17 | 1.367226 |
| N8 | C19 | 1.368738 |
| N8 | C16 | 1.273886 |
| C9 | C14 | 1.460121 |
| C9 | C15 | 1.441921 |
| C9 | C13 | 1.389062 |
| C10 | C12 | 1.519445 |
| C10 | H31 | 1.089668 |
| C10 | H32 | 1.092413 |
| C10 | C11 | 1.518620 |
| C11 | H33 | 1.096958 |
| C11 | C13 | 1.486943 |
| C11 | H34 | 1.091142 |
| C12 | C14 | 1.504141 |
| C12 | H36 | 1.096741 |
| C12 | H35 | 1.090224 |
| C15 | C16 | 1.500331 |
| C16 | C17 | 1.468261 |
| C18 | C21 | 1.394922 |
| C18 | C19 | 1.405527 |
| C19 | C22 | 1.402799 |
| C20 | C24 | 1.381274 |
| C20 | C23 | 1.388507 |
| C21 | H37 | 1.080424 |
| C21 | C25 | 1.379098 |
| C22 | C26 | 1.376610 |
| C23 | C27 | 1.379434 |
| C23 | H38 | 1.082818 |
| C24 | C28 | 1.388579 |
| C24 | H39 | 1.082467 |
| C25 | C26 | 1.393005 |
| C25 | H40 | 1.081703 |
| C26 | H41 | 1.080956 |
| C27 | C29 | 1.397643 |
| C27 | H42 | 1.082486 |
| C28 | C29 | 1.393140 |
| C28 | H43 | 1.081156 |
| C30 | H46 | 1.087671 |
| C30 | H45 | 1.092893 |
| C30 | H44 | 1.092598 |
Solvation input
| CPCM Dielectric | -0.04429520Eh |
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 | -1794.57421092 | Eh |
| Nuclear Repulsion | 3022.14938291 | Eh |
| Electronic Energy | -4816.72359383 | Eh |
| One Electron Energy | -8465.97247670 | Eh |
| Two Electron Energy | 3649.24888288 | Eh |
| Potential Energy | -3583.02649001 | Eh |
| Kinetic Energy | 1788.45227909 | Eh |
| Virial Ratio | 2.00342303 | |
| Dispersion correction | -0.024993462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.90227 | -16.29075 | 1.61153 |
| y | 24.45361 | -23.39324 | 1.06037 |
| z | 4.80449 | -4.10695 | 0.69754 |
| μ [Debye] | 5.21408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57421092 | Eh |
| Final Single Point Energy | -1794.59920438 | |
| CPCM Dielectric | -0.0442952 | Eh |
| Nuclear Repulsion | 3022.14938291 | Eh |
| Dispersion correction | -0.024993462 | Eh |
Report data
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