GENERAL INFO
| Title: | benzovindiflupyr_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423355 |
| 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 | 1.720440 |
| Cl2 | C18 | 1.724624 |
| F3 | C25 | 1.365776 |
| F4 | C25 | 1.356673 |
| O5 | C21 | 1.228012 |
| N6 | C16 | 1.411087 |
| N6 | C21 | 1.351968 |
| N6 | H36 | 1.011457 |
| N7 | N8 | 1.329249 |
| N7 | C26 | 1.446141 |
| N7 | C24 | 1.336005 |
| N8 | C23 | 1.312461 |
| C9 | C11 | 1.551882 |
| C9 | C13 | 1.510227 |
| C9 | H27 | 1.086241 |
| C9 | C14 | 1.512180 |
| C10 | C13 | 1.508835 |
| C10 | H28 | 1.086481 |
| C10 | C15 | 1.508648 |
| C10 | C12 | 1.551681 |
| C11 | H30 | 1.089413 |
| C11 | C12 | 1.550200 |
| C11 | H29 | 1.090014 |
| C12 | H31 | 1.089325 |
| C12 | H32 | 1.090080 |
| C13 | C18 | 1.316805 |
| C14 | C15 | 1.398146 |
| C14 | C16 | 1.382386 |
| C15 | C17 | 1.378716 |
| C16 | C19 | 1.396894 |
| C17 | H33 | 1.082176 |
| C17 | C20 | 1.394065 |
| C19 | H34 | 1.082477 |
| C19 | C20 | 1.386347 |
| C20 | H35 | 1.081868 |
| C21 | C22 | 1.467591 |
| C22 | C24 | 1.382349 |
| C22 | C23 | 1.411401 |
| C23 | C25 | 1.488805 |
| C24 | H37 | 1.077231 |
| C25 | H38 | 1.087012 |
| C26 | H41 | 1.086476 |
| C26 | H40 | 1.088338 |
| C26 | H39 | 1.084389 |
Solvation input
| CPCM Dielectric | -0.03865125Eh |
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 | -2054.63515764 | Eh |
| Nuclear Repulsion | 2856.82258158 | Eh |
| Electronic Energy | -4911.45773921 | Eh |
| One Electron Energy | -8505.12739309 | Eh |
| Two Electron Energy | 3593.66965387 | Eh |
| Potential Energy | -4103.41078933 | Eh |
| Kinetic Energy | 2048.77563169 | Eh |
| Virial Ratio | 2.00286001 | |
| Dispersion correction | -0.027676261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.33539 | 8.77226 | -2.56313 |
| y | 25.10931 | -22.38932 | 2.71999 |
| z | 6.13447 | -3.73542 | 2.39905 |
| μ [Debye] | 11.28839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63515764 | Eh |
| Final Single Point Energy | -2054.6628339 | |
| CPCM Dielectric | -0.03865125 | Eh |
| Nuclear Repulsion | 2856.82258158 | Eh |
| Dispersion correction | -0.027676261 | Eh |
Report data
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