GENERAL INFO
| Title: | benzovindiflupyr_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423365 |
| 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 | 1.723152 |
| Cl2 | C18 | 1.724528 |
| F3 | C25 | 1.371966 |
| F4 | C25 | 1.359722 |
| O5 | C21 | 1.222494 |
| N6 | C21 | 1.356395 |
| N6 | C16 | 1.407695 |
| N6 | H36 | 1.007936 |
| N7 | C24 | 1.334979 |
| N7 | N8 | 1.326037 |
| N7 | C26 | 1.447647 |
| N8 | C23 | 1.316952 |
| C9 | H27 | 1.083651 |
| C9 | C11 | 1.552793 |
| C9 | C13 | 1.508573 |
| C9 | C14 | 1.511511 |
| C10 | C12 | 1.551741 |
| C10 | C15 | 1.509948 |
| C10 | H28 | 1.086645 |
| C10 | C13 | 1.508641 |
| C11 | C12 | 1.550202 |
| C11 | H30 | 1.089669 |
| C11 | H29 | 1.090103 |
| C12 | H31 | 1.089564 |
| C12 | H32 | 1.090173 |
| C13 | C18 | 1.316831 |
| C14 | C15 | 1.399324 |
| C14 | C16 | 1.383750 |
| C15 | C17 | 1.379318 |
| C16 | C19 | 1.397965 |
| C17 | C20 | 1.393700 |
| C17 | H33 | 1.082406 |
| C19 | H34 | 1.083194 |
| C19 | C20 | 1.385906 |
| C20 | H35 | 1.081876 |
| C21 | C22 | 1.472075 |
| C22 | C24 | 1.380653 |
| C22 | C23 | 1.415303 |
| C23 | C25 | 1.482105 |
| C24 | H37 | 1.077841 |
| C25 | H38 | 1.089337 |
| C26 | H40 | 1.086932 |
| C26 | H39 | 1.087303 |
| C26 | H41 | 1.084502 |
Solvation input
| CPCM Dielectric | -0.03375069Eh |
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 | -2054.63967311 | Eh |
| Nuclear Repulsion | 2662.47447796 | Eh |
| Electronic Energy | -4717.11415106 | Eh |
| One Electron Energy | -8117.95759938 | Eh |
| Two Electron Energy | 3400.84344832 | Eh |
| Potential Energy | -4103.38311447 | Eh |
| Kinetic Energy | 2048.74344137 | Eh |
| Virial Ratio | 2.00287797 | |
| Dispersion correction | -0.021972613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.39942 | -7.32922 | 2.07020 |
| y | 6.51773 | -6.46337 | 0.05436 |
| z | -7.81128 | 7.14727 | -0.66401 |
| μ [Debye] | 5.52782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.63967311 | Eh |
| Final Single Point Energy | -2054.66164572 | |
| CPCM Dielectric | -0.03375069 | Eh |
| Nuclear Repulsion | 2662.47447796 | Eh |
| Dispersion correction | -0.021972613 | Eh |
Report data
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