GENERAL INFO
| Title: | benzovindiflupyr_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423382 |
| 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 | 1.724043 |
| Cl2 | C18 | 1.723194 |
| F3 | C25 | 1.359212 |
| F4 | C25 | 1.372726 |
| O5 | C21 | 1.219641 |
| N6 | C21 | 1.356609 |
| N6 | C16 | 1.398778 |
| N6 | H36 | 1.007048 |
| N7 | N8 | 1.324362 |
| N7 | C26 | 1.446611 |
| N7 | C24 | 1.335865 |
| N8 | C23 | 1.316708 |
| C9 | H27 | 1.086303 |
| C9 | C11 | 1.551991 |
| C9 | C13 | 1.508385 |
| C9 | C14 | 1.514833 |
| C10 | C12 | 1.554045 |
| C10 | H28 | 1.086589 |
| C10 | C15 | 1.509500 |
| C10 | C13 | 1.506658 |
| C11 | C12 | 1.551329 |
| C11 | H30 | 1.089765 |
| C11 | H29 | 1.090404 |
| C12 | H31 | 1.089714 |
| C12 | H32 | 1.090398 |
| C13 | C18 | 1.316828 |
| C14 | C15 | 1.394535 |
| C14 | C16 | 1.390052 |
| C15 | C17 | 1.379375 |
| C16 | C19 | 1.402071 |
| C17 | C20 | 1.391418 |
| C17 | H33 | 1.082326 |
| C19 | H34 | 1.076885 |
| C19 | C20 | 1.387841 |
| C20 | H35 | 1.082472 |
| C21 | C22 | 1.474734 |
| C22 | C24 | 1.380064 |
| C22 | C23 | 1.414285 |
| C23 | C25 | 1.482361 |
| C24 | H37 | 1.077954 |
| C25 | H38 | 1.090105 |
| C26 | H40 | 1.087636 |
| C26 | H41 | 1.085313 |
| C26 | H39 | 1.087929 |
Solvation input
| CPCM Dielectric | -0.02630325Eh |
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 | -2054.65017454 | Eh |
| Nuclear Repulsion | 2660.89630597 | Eh |
| Electronic Energy | -4715.54648051 | Eh |
| One Electron Energy | -8113.50026517 | Eh |
| Two Electron Energy | 3397.95378465 | Eh |
| Potential Energy | -4103.38691927 | Eh |
| Kinetic Energy | 2048.73674473 | Eh |
| Virial Ratio | 2.00288638 | |
| Dispersion correction | -0.022211687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.70190 | -16.86442 | 1.83748 |
| y | 15.13616 | -15.88564 | -0.74948 |
| z | -5.64844 | 5.33205 | -0.31639 |
| μ [Debye] | 5.10779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65017454 | Eh |
| Final Single Point Energy | -2054.67238623 | |
| CPCM Dielectric | -0.02630325 | Eh |
| Nuclear Repulsion | 2660.89630597 | Eh |
| Dispersion correction | -0.022211687 | Eh |
Report data
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