GENERAL INFO
| Title: | fenquinotrione_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376926 |
| 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 | 1.721378 |
| O2 | C13 | 1.297833 |
| O2 | H47 | 0.999457 |
| O3 | C14 | 1.221629 |
| O4 | C15 | 1.231478 |
| O5 | C17 | 1.216442 |
| O6 | C29 | 1.342473 |
| O6 | C30 | 1.413942 |
| N7 | C20 | 1.428817 |
| N7 | C18 | 1.384205 |
| N7 | C17 | 1.368384 |
| N8 | C16 | 1.274932 |
| N8 | C19 | 1.367652 |
| C9 | C14 | 1.459164 |
| C9 | C15 | 1.443155 |
| C9 | C13 | 1.387599 |
| C10 | C12 | 1.518256 |
| C10 | H31 | 1.089500 |
| C10 | C11 | 1.519243 |
| C10 | H32 | 1.092230 |
| C11 | H33 | 1.096359 |
| C11 | C13 | 1.486682 |
| C11 | H34 | 1.091494 |
| C12 | C14 | 1.505690 |
| C12 | H35 | 1.090868 |
| C12 | H36 | 1.096525 |
| C15 | C16 | 1.499980 |
| C16 | C17 | 1.469792 |
| C18 | C21 | 1.394936 |
| C18 | C19 | 1.405607 |
| C19 | C22 | 1.403579 |
| C20 | C24 | 1.381229 |
| C20 | C23 | 1.388702 |
| C21 | C25 | 1.378937 |
| C21 | H37 | 1.080463 |
| C22 | C26 | 1.376268 |
| C23 | H38 | 1.082756 |
| C23 | C27 | 1.379499 |
| C24 | H39 | 1.082466 |
| C24 | C28 | 1.388351 |
| C25 | H40 | 1.081705 |
| C25 | C26 | 1.393471 |
| C26 | H41 | 1.080990 |
| C27 | H42 | 1.082586 |
| C27 | C29 | 1.397076 |
| C28 | H43 | 1.081138 |
| C28 | C29 | 1.393338 |
| C30 | H46 | 1.087797 |
| C30 | H45 | 1.092718 |
| C30 | H44 | 1.092634 |
Solvation input
| CPCM Dielectric | -0.04424481Eh |
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 | -1794.57354341 | Eh |
| Nuclear Repulsion | 3028.32148021 | Eh |
| Electronic Energy | -4822.89502362 | Eh |
| One Electron Energy | -8478.36686957 | Eh |
| Two Electron Energy | 3655.47184594 | Eh |
| Potential Energy | -3583.02480027 | Eh |
| Kinetic Energy | 1788.45125686 | Eh |
| Virial Ratio | 2.00342323 | |
| Dispersion correction | -0.025053234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.01888 | -17.23626 | 1.78263 |
| y | 27.68594 | -26.30742 | 1.37852 |
| z | -3.57236 | 3.14918 | -0.42319 |
| μ [Debye] | 5.82797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1794.57354341 | Eh |
| Final Single Point Energy | -1794.59859665 | |
| CPCM Dielectric | -0.04424481 | Eh |
| Nuclear Repulsion | 3028.32148021 | Eh |
| Dispersion correction | -0.025053234 | Eh |
Report data
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