GENERAL INFO
| Title: | benzovindiflupyr_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423376 |
| 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 | 1.724195 |
| Cl2 | C18 | 1.724596 |
| F3 | C25 | 1.374332 |
| F4 | C25 | 1.349891 |
| O5 | C21 | 1.218456 |
| N6 | C16 | 1.406581 |
| N6 | H36 | 1.008761 |
| N6 | C21 | 1.360063 |
| N7 | C24 | 1.334803 |
| N7 | N8 | 1.326498 |
| N7 | C26 | 1.446180 |
| N8 | C23 | 1.315611 |
| C9 | H27 | 1.085442 |
| C9 | C11 | 1.553017 |
| C9 | C13 | 1.511388 |
| C9 | C14 | 1.512340 |
| C10 | C15 | 1.509001 |
| C10 | H28 | 1.086690 |
| C10 | C12 | 1.550160 |
| C10 | C13 | 1.508257 |
| C11 | H30 | 1.087085 |
| C11 | H29 | 1.090431 |
| C11 | C12 | 1.549710 |
| C12 | H31 | 1.089872 |
| C12 | H32 | 1.090339 |
| C13 | C18 | 1.316906 |
| C14 | C15 | 1.400790 |
| C14 | C16 | 1.385429 |
| C15 | C17 | 1.378069 |
| C16 | C19 | 1.399773 |
| C17 | H33 | 1.082317 |
| C17 | C20 | 1.393326 |
| C19 | H34 | 1.083558 |
| C19 | C20 | 1.383878 |
| C20 | H35 | 1.082059 |
| C21 | C22 | 1.471161 |
| C22 | C24 | 1.380829 |
| C22 | C23 | 1.413695 |
| C23 | C25 | 1.489427 |
| C24 | H37 | 1.077731 |
| C25 | H38 | 1.091198 |
| C26 | H39 | 1.087855 |
| C26 | H41 | 1.085204 |
| C26 | H40 | 1.087940 |
Solvation input
| CPCM Dielectric | -0.02844021Eh |
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 | -2054.64855801 | Eh |
| Nuclear Repulsion | 2634.65329484 | Eh |
| Electronic Energy | -4689.30185285 | Eh |
| One Electron Energy | -8061.05670736 | Eh |
| Two Electron Energy | 3371.75485450 | Eh |
| Potential Energy | -4103.38220075 | Eh |
| Kinetic Energy | 2048.73364274 | Eh |
| Virial Ratio | 2.00288711 | |
| Dispersion correction | -0.021756673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.17043 | -10.91002 | 1.26041 |
| y | 18.01994 | -17.14837 | 0.87156 |
| z | -17.88534 | 16.73269 | -1.15265 |
| μ [Debye] | 4.87393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64855801 | Eh |
| Final Single Point Energy | -2054.67031468 | |
| CPCM Dielectric | -0.02844021 | Eh |
| Nuclear Repulsion | 2634.65329484 | Eh |
| Dispersion correction | -0.021756673 | Eh |
Report data
This HTML file
