GENERAL INFO
| Title: | benzovindiflupyr_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423374 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.724560 |
| Cl2 | C18 | 1.724402 |
| F3 | C25 | 1.357025 |
| F4 | C25 | 1.364352 |
| O5 | C21 | 1.220636 |
| N6 | C16 | 1.407409 |
| N6 | H36 | 1.008674 |
| N6 | C21 | 1.355881 |
| N7 | C24 | 1.335630 |
| N7 | C26 | 1.446109 |
| N7 | N8 | 1.328130 |
| N8 | C23 | 1.313995 |
| C9 | H27 | 1.085943 |
| C9 | C11 | 1.553363 |
| C9 | C13 | 1.510896 |
| C9 | C14 | 1.510450 |
| C10 | C12 | 1.550539 |
| C10 | H28 | 1.086774 |
| C10 | C15 | 1.509840 |
| C10 | C13 | 1.509481 |
| C11 | C12 | 1.549897 |
| C11 | H30 | 1.087065 |
| C11 | H29 | 1.090510 |
| C12 | H31 | 1.089891 |
| C12 | H32 | 1.090491 |
| C13 | C18 | 1.316944 |
| C14 | C15 | 1.399775 |
| C14 | C16 | 1.384250 |
| C15 | C17 | 1.378550 |
| C16 | C19 | 1.398762 |
| C17 | H33 | 1.082635 |
| C17 | C20 | 1.394070 |
| C19 | H34 | 1.083364 |
| C19 | C20 | 1.385077 |
| C20 | H35 | 1.082248 |
| C21 | C22 | 1.466694 |
| C22 | C24 | 1.381349 |
| C22 | C23 | 1.410658 |
| C23 | C25 | 1.490547 |
| C24 | H37 | 1.078844 |
| C25 | H38 | 1.088159 |
| C26 | H41 | 1.087547 |
| C26 | H40 | 1.088394 |
| C26 | H39 | 1.085268 |
Solvation input
| CPCM Dielectric | -0.03672754Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.65098991 | Eh |
| Nuclear Repulsion | 2618.74488328 | Eh |
| Electronic Energy | -4673.39587319 | Eh |
| One Electron Energy | -8029.62239806 | Eh |
| Two Electron Energy | 3356.22652487 | Eh |
| Potential Energy | -4103.39664479 | Eh |
| Kinetic Energy | 2048.74565488 | Eh |
| Virial Ratio | 2.00288241 | |
| Dispersion correction | -0.021428541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.99846 | -6.67322 | 0.32524 |
| y | 15.40277 | -14.27579 | 1.12698 |
| z | 2.05208 | 0.99244 | 3.04451 |
| μ [Debye] | 8.29301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65098991 | Eh |
| Final Single Point Energy | -2054.67241845 | |
| CPCM Dielectric | -0.03672754 | Eh |
| Nuclear Repulsion | 2618.74488328 | Eh |
| Dispersion correction | -0.021428541 | Eh |
Report data
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