GENERAL INFO
| Title: | benzovindiflupyr_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423368 |
| 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 | 1.724506 |
| Cl2 | C18 | 1.724615 |
| F3 | C25 | 1.360520 |
| F4 | C25 | 1.371476 |
| O5 | C21 | 1.220112 |
| N6 | H36 | 1.007151 |
| N6 | C21 | 1.355460 |
| N6 | C16 | 1.405723 |
| N7 | N8 | 1.324777 |
| N7 | C24 | 1.334496 |
| N7 | C26 | 1.446640 |
| N8 | C23 | 1.316376 |
| C9 | H27 | 1.084876 |
| C9 | C11 | 1.553729 |
| C9 | C13 | 1.510843 |
| C9 | C14 | 1.512857 |
| C10 | C12 | 1.550853 |
| C10 | C15 | 1.509050 |
| C10 | H28 | 1.086793 |
| C10 | C13 | 1.507602 |
| C11 | C12 | 1.549997 |
| C11 | H30 | 1.087077 |
| C11 | H29 | 1.090559 |
| C12 | H31 | 1.090011 |
| C12 | H32 | 1.090631 |
| C13 | C18 | 1.316959 |
| C14 | C15 | 1.401460 |
| C14 | C16 | 1.386279 |
| C15 | C17 | 1.377940 |
| C16 | C19 | 1.400559 |
| C17 | H33 | 1.082446 |
| C17 | C20 | 1.393321 |
| C19 | H34 | 1.083614 |
| C19 | C20 | 1.383548 |
| C20 | H35 | 1.082154 |
| C21 | C22 | 1.474552 |
| C22 | C23 | 1.416979 |
| C22 | C24 | 1.381243 |
| C23 | C25 | 1.483037 |
| C24 | H37 | 1.077859 |
| C25 | H38 | 1.090206 |
| C26 | H39 | 1.087815 |
| C26 | H41 | 1.087767 |
| C26 | H40 | 1.085252 |
Solvation input
| CPCM Dielectric | -0.02561707Eh |
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 | -2054.65036848 | Eh |
| Nuclear Repulsion | 2645.95949503 | Eh |
| Electronic Energy | -4700.60986350 | Eh |
| One Electron Energy | -8084.42561762 | Eh |
| Two Electron Energy | 3383.81575412 | Eh |
| Potential Energy | -4103.38481173 | Eh |
| Kinetic Energy | 2048.73444325 | Eh |
| Virial Ratio | 2.00288760 | |
| Dispersion correction | -0.021830902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.30339 | -12.04812 | 2.25527 |
| y | 12.68662 | -12.45132 | 0.23530 |
| z | -18.56424 | 17.66514 | -0.89910 |
| μ [Debye] | 6.20010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65036848 | Eh |
| Final Single Point Energy | -2054.67219938 | |
| CPCM Dielectric | -0.02561707 | Eh |
| Nuclear Repulsion | 2645.95949503 | Eh |
| Dispersion correction | -0.021830902 | Eh |
Report data
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