GENERAL INFO
| Title: | benzovindiflupyr_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423380 |
| 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 | 1.723028 |
| Cl2 | C18 | 1.725411 |
| F3 | C25 | 1.371577 |
| F4 | C25 | 1.358904 |
| O5 | C21 | 1.219616 |
| N6 | H36 | 1.007747 |
| N6 | C21 | 1.357994 |
| N6 | C16 | 1.406535 |
| N7 | C24 | 1.334785 |
| N7 | N8 | 1.324929 |
| N7 | C26 | 1.444058 |
| N8 | C23 | 1.316298 |
| C9 | H27 | 1.083595 |
| C9 | C11 | 1.552717 |
| C9 | C13 | 1.509053 |
| C9 | C14 | 1.512045 |
| C10 | C12 | 1.552032 |
| C10 | C15 | 1.509834 |
| C10 | H28 | 1.086786 |
| C10 | C13 | 1.508574 |
| C11 | C12 | 1.550225 |
| C11 | H30 | 1.089913 |
| C11 | H29 | 1.090510 |
| C12 | H31 | 1.089878 |
| C12 | H32 | 1.090569 |
| C13 | C18 | 1.316933 |
| C14 | C15 | 1.399402 |
| C14 | C16 | 1.384363 |
| C15 | C17 | 1.379233 |
| C16 | C19 | 1.398465 |
| C17 | C20 | 1.393365 |
| C17 | H33 | 1.082648 |
| C19 | H34 | 1.083571 |
| C19 | C20 | 1.385337 |
| C20 | H35 | 1.082213 |
| C21 | C22 | 1.473007 |
| C22 | C24 | 1.381204 |
| C22 | C23 | 1.415226 |
| C23 | C25 | 1.483482 |
| C24 | H37 | 1.077826 |
| C25 | H38 | 1.089857 |
| C26 | H41 | 1.087887 |
| C26 | H40 | 1.085622 |
| C26 | H39 | 1.087568 |
Solvation input
| CPCM Dielectric | -0.02856043Eh |
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 | -2054.65086663 | Eh |
| Nuclear Repulsion | 2659.91520275 | Eh |
| Electronic Energy | -4714.56606938 | Eh |
| One Electron Energy | -8112.62459469 | Eh |
| Two Electron Energy | 3398.05852530 | Eh |
| Potential Energy | -4103.39319045 | Eh |
| Kinetic Energy | 2048.74232382 | Eh |
| Virial Ratio | 2.00288399 | |
| Dispersion correction | -0.021909998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.98160 | -7.91097 | 2.07063 |
| y | 6.35645 | -6.33849 | 0.01796 |
| z | -7.91598 | 7.34120 | -0.57478 |
| μ [Debye] | 5.46233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65086663 | Eh |
| Final Single Point Energy | -2054.67277663 | |
| CPCM Dielectric | -0.02856043 | Eh |
| Nuclear Repulsion | 2659.91520275 | Eh |
| Dispersion correction | -0.021909998 | Eh |
Report data
This HTML file
