GENERAL INFO
| Title: | fenquinotrione_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376920 |
| 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 | 1.721477 |
| O2 | C13 | 1.297735 |
| O2 | H47 | 0.999889 |
| O3 | C14 | 1.221980 |
| O4 | C15 | 1.231685 |
| O5 | C17 | 1.216843 |
| O6 | C29 | 1.342602 |
| O6 | C30 | 1.414461 |
| N7 | C20 | 1.428651 |
| N7 | C18 | 1.384681 |
| N7 | C17 | 1.367984 |
| N8 | C16 | 1.274588 |
| N8 | C19 | 1.368330 |
| C9 | C14 | 1.459375 |
| C9 | C15 | 1.444005 |
| C9 | C13 | 1.388115 |
| C10 | C12 | 1.518147 |
| C10 | H31 | 1.089762 |
| C10 | C11 | 1.519073 |
| C10 | H32 | 1.092570 |
| C11 | H33 | 1.096639 |
| C11 | C13 | 1.486797 |
| C11 | H34 | 1.091617 |
| C12 | C14 | 1.505353 |
| C12 | H35 | 1.090940 |
| C12 | H36 | 1.096718 |
| C15 | C16 | 1.499557 |
| C16 | C17 | 1.468737 |
| C18 | C21 | 1.394873 |
| C18 | C19 | 1.406078 |
| C19 | C22 | 1.403228 |
| C20 | C24 | 1.381607 |
| C20 | C23 | 1.389244 |
| C21 | C25 | 1.379113 |
| C21 | H37 | 1.080519 |
| C22 | C26 | 1.376369 |
| C23 | C27 | 1.379381 |
| C23 | H38 | 1.083153 |
| C24 | H39 | 1.082934 |
| C24 | C28 | 1.388644 |
| C25 | H40 | 1.081752 |
| C25 | C26 | 1.393374 |
| C26 | H41 | 1.080967 |
| C27 | C29 | 1.397756 |
| C27 | H42 | 1.083050 |
| C28 | H43 | 1.081377 |
| C28 | C29 | 1.393777 |
| C30 | H46 | 1.087991 |
| C30 | H44 | 1.093776 |
| C30 | H45 | 1.093611 |
Solvation input
| CPCM Dielectric | -0.04417140Eh |
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 | -1794.57369909 | Eh |
| Nuclear Repulsion | 3029.77784373 | Eh |
| Electronic Energy | -4824.35154282 | Eh |
| One Electron Energy | -8481.25346952 | Eh |
| Two Electron Energy | 3656.90192670 | Eh |
| Potential Energy | -3583.00722078 | Eh |
| Kinetic Energy | 1788.43352169 | Eh |
| Virial Ratio | 2.00343327 | |
| Dispersion correction | -0.025171702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.30631 | -17.52012 | 1.78619 |
| y | 26.51603 | -25.33063 | 1.18540 |
| z | -4.22273 | 3.57286 | -0.64987 |
| μ [Debye] | 5.69384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57369909 | Eh |
| Final Single Point Energy | -1794.59887079 | |
| CPCM Dielectric | -0.0441714 | Eh |
| Nuclear Repulsion | 3029.77784373 | Eh |
| Dispersion correction | -0.025171702 | Eh |
Report data
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