GENERAL INFO
| Title: | benzovindiflupyr_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423354 |
| 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 | 1.723661 |
| Cl2 | C18 | 1.724358 |
| F3 | C25 | 1.365388 |
| F4 | C25 | 1.358487 |
| O5 | C21 | 1.222633 |
| N6 | H36 | 1.008447 |
| N6 | C21 | 1.355620 |
| N6 | C16 | 1.409361 |
| N7 | C26 | 1.447051 |
| N7 | N8 | 1.328546 |
| N7 | C24 | 1.335478 |
| N8 | C23 | 1.315486 |
| C9 | C11 | 1.552836 |
| C9 | H27 | 1.083857 |
| C9 | C13 | 1.508391 |
| C9 | C14 | 1.510185 |
| C10 | H28 | 1.086549 |
| C10 | C13 | 1.509498 |
| C10 | C15 | 1.510362 |
| C10 | C12 | 1.551607 |
| C11 | H29 | 1.090070 |
| C11 | H30 | 1.089591 |
| C11 | C12 | 1.550159 |
| C12 | H31 | 1.089544 |
| C12 | H32 | 1.090162 |
| C13 | C18 | 1.316760 |
| C14 | C15 | 1.398547 |
| C14 | C16 | 1.382383 |
| C15 | C17 | 1.379426 |
| C16 | C19 | 1.396973 |
| C17 | H33 | 1.082332 |
| C17 | C20 | 1.394379 |
| C19 | H34 | 1.082838 |
| C19 | C20 | 1.386505 |
| C20 | H35 | 1.081903 |
| C21 | C22 | 1.465782 |
| C22 | C23 | 1.409473 |
| C22 | C24 | 1.381188 |
| C23 | C25 | 1.488953 |
| C24 | H37 | 1.078523 |
| C25 | H38 | 1.087665 |
| C26 | H39 | 1.087736 |
| C26 | H41 | 1.086301 |
| C26 | H40 | 1.084653 |
Solvation input
| CPCM Dielectric | -0.04780539Eh |
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 | -2054.63915457 | Eh |
| Nuclear Repulsion | 2650.35536472 | Eh |
| Electronic Energy | -4704.99451930 | Eh |
| One Electron Energy | -8093.57578817 | Eh |
| Two Electron Energy | 3388.58126887 | Eh |
| Potential Energy | -4103.39500409 | Eh |
| Kinetic Energy | 2048.75584952 | Eh |
| Virial Ratio | 2.00287165 | |
| Dispersion correction | -0.021674812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.10293 | -8.56983 | 1.53310 |
| y | 32.14344 | -27.59528 | 4.54816 |
| z | -15.11425 | 12.34133 | -2.77291 |
| μ [Debye] | 14.08926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63915457 | Eh |
| Final Single Point Energy | -2054.66082939 | |
| CPCM Dielectric | -0.04780539 | Eh |
| Nuclear Repulsion | 2650.35536472 | Eh |
| Dispersion correction | -0.021674812 | Eh |
Report data
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