GENERAL INFO
| Title: | benzovindiflupyr_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423377 |
| 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 | 1.723735 |
| Cl2 | C18 | 1.723710 |
| F3 | C25 | 1.373346 |
| F4 | C25 | 1.359787 |
| O5 | C21 | 1.219372 |
| N6 | C16 | 1.402666 |
| N6 | H36 | 1.006827 |
| N6 | C21 | 1.355750 |
| N7 | C26 | 1.446204 |
| N7 | N8 | 1.324263 |
| N7 | C24 | 1.335977 |
| N8 | C23 | 1.316393 |
| C9 | H27 | 1.085934 |
| C9 | C11 | 1.552199 |
| C9 | C13 | 1.508971 |
| C9 | C14 | 1.513278 |
| C10 | C12 | 1.553490 |
| C10 | C15 | 1.509774 |
| C10 | H28 | 1.086612 |
| C10 | C13 | 1.507514 |
| C11 | C12 | 1.551313 |
| C11 | H30 | 1.090043 |
| C11 | H29 | 1.090404 |
| C12 | H31 | 1.089789 |
| C12 | H32 | 1.090333 |
| C13 | C18 | 1.316905 |
| C14 | C15 | 1.395558 |
| C14 | C16 | 1.388201 |
| C15 | C17 | 1.378969 |
| C16 | C19 | 1.401285 |
| C17 | H33 | 1.082426 |
| C17 | C20 | 1.392466 |
| C19 | H34 | 1.077728 |
| C19 | C20 | 1.387491 |
| C20 | H35 | 1.082486 |
| C21 | C22 | 1.475298 |
| C22 | C24 | 1.379991 |
| C22 | C23 | 1.414520 |
| C23 | C25 | 1.481991 |
| C24 | H37 | 1.078028 |
| C25 | H38 | 1.089935 |
| C26 | H40 | 1.088196 |
| C26 | H41 | 1.085316 |
| C26 | H39 | 1.087181 |
Solvation input
| CPCM Dielectric | -0.02747805Eh |
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 | -2054.65036679 | Eh |
| Nuclear Repulsion | 2672.35857849 | Eh |
| Electronic Energy | -4727.00894528 | Eh |
| One Electron Energy | -8136.69060579 | Eh |
| Two Electron Energy | 3409.68166052 | Eh |
| Potential Energy | -4103.38779296 | Eh |
| Kinetic Energy | 2048.73742617 | Eh |
| Virial Ratio | 2.00288614 | |
| Dispersion correction | -0.022296710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.02115 | -16.88448 | 2.13667 |
| y | 20.17118 | -19.98053 | 0.19065 |
| z | -9.38229 | 7.71297 | -1.66932 |
| μ [Debye] | 6.90899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65036679 | Eh |
| Final Single Point Energy | -2054.6726635 | |
| CPCM Dielectric | -0.02747805 | Eh |
| Nuclear Repulsion | 2672.35857849 | Eh |
| Dispersion correction | -0.022296710 | Eh |
Report data
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