GENERAL INFO
| Title: | benzovindiflupyr_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423350 |
| 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 | 1.724243 |
| Cl2 | C18 | 1.724265 |
| F3 | C25 | 1.370625 |
| F4 | C25 | 1.360574 |
| O5 | C21 | 1.222210 |
| N6 | C21 | 1.349651 |
| N6 | C16 | 1.410093 |
| N6 | H36 | 1.007572 |
| N7 | N8 | 1.325039 |
| N7 | C24 | 1.336909 |
| N7 | C26 | 1.447156 |
| N8 | C23 | 1.317418 |
| C9 | H27 | 1.085523 |
| C9 | C11 | 1.553291 |
| C9 | C13 | 1.510761 |
| C9 | C14 | 1.510415 |
| C10 | C12 | 1.549821 |
| C10 | H28 | 1.086544 |
| C10 | C15 | 1.509203 |
| C10 | C13 | 1.509480 |
| C11 | C12 | 1.549714 |
| C11 | H30 | 1.086812 |
| C11 | H29 | 1.090162 |
| C12 | H31 | 1.089514 |
| C12 | H32 | 1.089959 |
| C13 | C18 | 1.316652 |
| C14 | C15 | 1.400812 |
| C14 | C16 | 1.382955 |
| C15 | C17 | 1.378136 |
| C16 | C19 | 1.398900 |
| C17 | C20 | 1.394686 |
| C17 | H33 | 1.082378 |
| C19 | H34 | 1.083503 |
| C19 | C20 | 1.384517 |
| C20 | H35 | 1.081833 |
| C21 | C22 | 1.473989 |
| C22 | C23 | 1.412645 |
| C22 | C24 | 1.378412 |
| C23 | C25 | 1.481918 |
| C24 | H37 | 1.078097 |
| C25 | H38 | 1.089007 |
| C26 | H39 | 1.087044 |
| C26 | H40 | 1.087279 |
| C26 | H41 | 1.084483 |
Solvation input
| CPCM Dielectric | -0.03204299Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.64009353 | Eh |
| Nuclear Repulsion | 2639.43835161 | Eh |
| Electronic Energy | -4694.07844514 | Eh |
| One Electron Energy | -8071.31913470 | Eh |
| Two Electron Energy | 3377.24068956 | Eh |
| Potential Energy | -4103.39976224 | Eh |
| Kinetic Energy | 2048.75966871 | Eh |
| Virial Ratio | 2.00287024 | |
| Dispersion correction | -0.022134883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.82465 | -10.17299 | 1.65166 |
| y | 3.50649 | -4.32333 | -0.81684 |
| z | -17.14633 | 16.96096 | -0.18537 |
| μ [Debye] | 4.70717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64009353 | Eh |
| Final Single Point Energy | -2054.66222841 | |
| CPCM Dielectric | -0.03204299 | Eh |
| Nuclear Repulsion | 2639.43835161 | Eh |
| Dispersion correction | -0.022134883 | Eh |
Report data
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