GENERAL INFO
| Title: | benzovindiflupyr_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423367 |
| 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 | 1.724313 |
| Cl2 | C18 | 1.724123 |
| F3 | C25 | 1.371126 |
| F4 | C25 | 1.360807 |
| O5 | C21 | 1.221358 |
| N6 | C21 | 1.350737 |
| N6 | H36 | 1.008034 |
| N6 | C16 | 1.412228 |
| N7 | N8 | 1.324438 |
| N7 | C24 | 1.336125 |
| N7 | C26 | 1.446521 |
| N8 | C23 | 1.316593 |
| C9 | H27 | 1.086142 |
| C9 | C11 | 1.553275 |
| C9 | C13 | 1.511276 |
| C9 | C14 | 1.509126 |
| C10 | C12 | 1.550773 |
| C10 | H28 | 1.086802 |
| C10 | C15 | 1.510100 |
| C10 | C13 | 1.509777 |
| C11 | C12 | 1.550061 |
| C11 | H30 | 1.087256 |
| C11 | H29 | 1.090487 |
| C12 | H31 | 1.089865 |
| C12 | H32 | 1.090542 |
| C13 | C18 | 1.316981 |
| C14 | C15 | 1.399644 |
| C14 | C16 | 1.382273 |
| C15 | C17 | 1.378660 |
| C16 | C19 | 1.397678 |
| C17 | H33 | 1.082728 |
| C17 | C20 | 1.394408 |
| C19 | H34 | 1.083269 |
| C19 | C20 | 1.385527 |
| C20 | H35 | 1.082199 |
| C21 | C22 | 1.475450 |
| C22 | C23 | 1.414909 |
| C22 | C24 | 1.379780 |
| C23 | C25 | 1.482572 |
| C24 | H37 | 1.078068 |
| C25 | H38 | 1.090021 |
| C26 | H40 | 1.088201 |
| C26 | H39 | 1.087517 |
| C26 | H41 | 1.085299 |
Solvation input
| CPCM Dielectric | -0.02681812Eh |
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 | -2054.65074028 | Eh |
| Nuclear Repulsion | 2638.62590953 | Eh |
| Electronic Energy | -4693.27664981 | Eh |
| One Electron Energy | -8069.57890158 | Eh |
| Two Electron Energy | 3376.30225177 | Eh |
| Potential Energy | -4103.38712669 | Eh |
| Kinetic Energy | 2048.73638641 | Eh |
| Virial Ratio | 2.00288683 | |
| Dispersion correction | -0.022039868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.66669 | -11.03467 | 1.63202 |
| y | 7.39587 | -8.08215 | -0.68628 |
| z | -18.17130 | 17.62849 | -0.54280 |
| μ [Debye] | 4.70686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65074028 | Eh |
| Final Single Point Energy | -2054.67278015 | |
| CPCM Dielectric | -0.02681812 | Eh |
| Nuclear Repulsion | 2638.62590953 | Eh |
| Dispersion correction | -0.022039868 | Eh |
Report data
This HTML file
