GENERAL INFO
| Title: | benzovindiflupyr_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423369 |
| 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 | 1.724519 |
| Cl2 | C18 | 1.724848 |
| F3 | C25 | 1.359038 |
| F4 | C25 | 1.371467 |
| O5 | C21 | 1.219975 |
| N6 | C16 | 1.405300 |
| N6 | H36 | 1.007666 |
| N6 | C21 | 1.355334 |
| N7 | C24 | 1.335054 |
| N7 | N8 | 1.324740 |
| N7 | C26 | 1.446209 |
| N8 | C23 | 1.316300 |
| C9 | H27 | 1.085113 |
| C9 | C11 | 1.553778 |
| C9 | C13 | 1.510620 |
| C9 | C14 | 1.512246 |
| C10 | C15 | 1.508993 |
| C10 | H28 | 1.086782 |
| C10 | C12 | 1.550638 |
| C10 | C13 | 1.508378 |
| C11 | H30 | 1.087061 |
| C11 | H29 | 1.090576 |
| C11 | C12 | 1.549918 |
| C12 | H31 | 1.090010 |
| C12 | H32 | 1.090453 |
| C13 | C18 | 1.316854 |
| C14 | C15 | 1.400936 |
| C14 | C16 | 1.385692 |
| C15 | C17 | 1.378206 |
| C16 | C19 | 1.400162 |
| C17 | H33 | 1.082553 |
| C17 | C20 | 1.393619 |
| C19 | H34 | 1.083732 |
| C19 | C20 | 1.383928 |
| C20 | H35 | 1.082235 |
| C21 | C22 | 1.473851 |
| C22 | C24 | 1.380458 |
| C22 | C23 | 1.415796 |
| C23 | C25 | 1.483023 |
| C24 | H37 | 1.078108 |
| C25 | H38 | 1.089762 |
| C26 | H39 | 1.087797 |
| C26 | H41 | 1.085166 |
| C26 | H40 | 1.087880 |
Solvation input
| CPCM Dielectric | -0.02610425Eh |
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 | -2054.65074643 | Eh |
| Nuclear Repulsion | 2652.31116219 | Eh |
| Electronic Energy | -4706.96190862 | Eh |
| One Electron Energy | -8097.19493207 | Eh |
| Two Electron Energy | 3390.23302345 | Eh |
| Potential Energy | -4103.39289306 | Eh |
| Kinetic Energy | 2048.74214663 | Eh |
| Virial Ratio | 2.00288401 | |
| Dispersion correction | -0.021886555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.30806 | -12.95351 | 2.35455 |
| y | 15.53777 | -15.05560 | 0.48217 |
| z | -17.26419 | 16.46131 | -0.80288 |
| μ [Debye] | 6.44084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.65074643 | Eh |
| Final Single Point Energy | -2054.67263299 | |
| CPCM Dielectric | -0.02610425 | Eh |
| Nuclear Repulsion | 2652.31116219 | Eh |
| Dispersion correction | -0.021886555 | Eh |
Report data
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