GENERAL INFO
| Title: | benzovindiflupyr_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423373 |
| 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 | 1.724418 |
| Cl2 | C18 | 1.724481 |
| F3 | C25 | 1.366056 |
| F4 | C25 | 1.360224 |
| O5 | C21 | 1.220707 |
| N6 | C16 | 1.409814 |
| N6 | C21 | 1.352630 |
| N6 | H36 | 1.007579 |
| N7 | N8 | 1.324663 |
| N7 | C26 | 1.446454 |
| N7 | C24 | 1.336190 |
| N8 | C23 | 1.316186 |
| C9 | H27 | 1.085677 |
| C9 | C11 | 1.553845 |
| C9 | C13 | 1.510701 |
| C9 | C14 | 1.510025 |
| C10 | C12 | 1.550133 |
| C10 | H28 | 1.086773 |
| C10 | C15 | 1.509798 |
| C10 | C13 | 1.509666 |
| C11 | C12 | 1.550018 |
| C11 | H30 | 1.087217 |
| C11 | H29 | 1.090438 |
| C12 | H31 | 1.089913 |
| C12 | H32 | 1.090582 |
| C13 | C18 | 1.316917 |
| C14 | C15 | 1.400486 |
| C14 | C16 | 1.383490 |
| C15 | C17 | 1.378285 |
| C16 | C19 | 1.398780 |
| C17 | H33 | 1.082560 |
| C17 | C20 | 1.394236 |
| C19 | H34 | 1.083200 |
| C19 | C20 | 1.384676 |
| C20 | H35 | 1.082175 |
| C21 | C22 | 1.471563 |
| C22 | C24 | 1.382170 |
| C22 | C23 | 1.410433 |
| C23 | C25 | 1.488688 |
| C24 | H37 | 1.078816 |
| C25 | H38 | 1.086627 |
| C26 | H41 | 1.085074 |
| C26 | H39 | 1.087632 |
| C26 | H40 | 1.088108 |
Solvation input
| CPCM Dielectric | -0.03613018Eh |
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 | -2054.64975161 | Eh |
| Nuclear Repulsion | 2614.72466127 | Eh |
| Electronic Energy | -4669.37441288 | Eh |
| One Electron Energy | -8021.47840086 | Eh |
| Two Electron Energy | 3352.10398798 | Eh |
| Potential Energy | -4103.39851834 | Eh |
| Kinetic Energy | 2048.74876673 | Eh |
| Virial Ratio | 2.00288029 | |
| Dispersion correction | -0.021361382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.84309 | -9.97483 | 0.86826 |
| y | 24.32441 | -21.63303 | 2.69138 |
| z | 1.44676 | 1.24969 | 2.69645 |
| μ [Debye] | 9.93198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.64975161 | Eh |
| Final Single Point Energy | -2054.67111299 | |
| CPCM Dielectric | -0.03613018 | Eh |
| Nuclear Repulsion | 2614.72466127 | Eh |
| Dispersion correction | -0.021361382 | Eh |
Report data
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