GENERAL INFO
| Title: | benzovindiflupyr_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423370 |
| 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 | 1.724409 |
| Cl2 | C18 | 1.723184 |
| F3 | C25 | 1.359880 |
| F4 | C25 | 1.360000 |
| O5 | C21 | 1.215818 |
| N6 | C16 | 1.397908 |
| N6 | C21 | 1.361084 |
| N6 | H36 | 1.007136 |
| N7 | N8 | 1.325093 |
| N7 | C24 | 1.337816 |
| N7 | C26 | 1.445636 |
| N8 | C23 | 1.315851 |
| C9 | H27 | 1.087883 |
| C9 | C11 | 1.552496 |
| C9 | C13 | 1.509157 |
| C9 | C14 | 1.513697 |
| C10 | C12 | 1.553215 |
| C10 | C15 | 1.510001 |
| C10 | H28 | 1.086613 |
| C10 | C13 | 1.508260 |
| C11 | C12 | 1.550704 |
| C11 | H30 | 1.089687 |
| C11 | H29 | 1.090398 |
| C12 | H31 | 1.089753 |
| C12 | H32 | 1.090378 |
| C13 | C18 | 1.316892 |
| C14 | C16 | 1.387949 |
| C14 | C15 | 1.394709 |
| C15 | C17 | 1.379236 |
| C16 | C19 | 1.401312 |
| C17 | C20 | 1.392699 |
| C17 | H33 | 1.082323 |
| C19 | H34 | 1.078060 |
| C19 | C20 | 1.387443 |
| C20 | H35 | 1.082407 |
| C21 | C22 | 1.471398 |
| C22 | C24 | 1.380607 |
| C22 | C23 | 1.410717 |
| C23 | C25 | 1.484611 |
| C24 | H37 | 1.078856 |
| C25 | H38 | 1.091186 |
| C26 | H40 | 1.085277 |
| C26 | H39 | 1.088452 |
| C26 | H41 | 1.086630 |
Solvation input
| CPCM Dielectric | -0.03716056Eh |
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 | -2054.64925580 | Eh |
| Nuclear Repulsion | 2588.94238111 | Eh |
| Electronic Energy | -4643.59163691 | Eh |
| One Electron Energy | -7969.11509714 | Eh |
| Two Electron Energy | 3325.52346023 | Eh |
| Potential Energy | -4103.40386206 | Eh |
| Kinetic Energy | 2048.75460626 | Eh |
| Virial Ratio | 2.00287719 | |
| Dispersion correction | -0.020678653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.36889 | -3.32229 | -0.95341 |
| y | -0.25252 | -2.68726 | -2.93979 |
| z | -6.63281 | 7.54988 | 0.91707 |
| μ [Debye] | 8.19404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.6492558 | Eh |
| Final Single Point Energy | -2054.66993445 | |
| CPCM Dielectric | -0.03716056 | Eh |
| Nuclear Repulsion | 2588.94238111 | Eh |
| Dispersion correction | -0.020678653 | Eh |
Report data
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