GENERAL INFO
| Title: | pyraflufen-ethyl_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362744 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13Cl2F3N2O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.703703 |
| Cl2 | C20 | 1.722502 |
| F3 | C17 | 1.338842 |
| F4 | C23 | 1.339091 |
| F5 | C23 | 1.343921 |
| O6 | C22 | 1.403626 |
| O6 | C18 | 1.345787 |
| O7 | C15 | 1.343028 |
| O7 | C23 | 1.375463 |
| O8 | C24 | 1.314761 |
| O8 | C25 | 1.440451 |
| O9 | C24 | 1.205210 |
| N10 | N11 | 1.326698 |
| N10 | C15 | 1.341145 |
| N10 | C21 | 1.444822 |
| N11 | C12 | 1.321811 |
| C12 | C13 | 1.463457 |
| C12 | C14 | 1.404952 |
| C13 | C16 | 1.394778 |
| C13 | C17 | 1.383236 |
| C14 | C15 | 1.374746 |
| C16 | C18 | 1.387118 |
| C16 | H27 | 1.081969 |
| C17 | C19 | 1.379673 |
| C18 | C20 | 1.397264 |
| C19 | C20 | 1.381379 |
| C19 | H28 | 1.081905 |
| C21 | H29 | 1.085463 |
| C21 | H30 | 1.088100 |
| C21 | H31 | 1.088604 |
| C22 | H32 | 1.094225 |
| C22 | C24 | 1.515502 |
| C22 | H33 | 1.092235 |
| C23 | H34 | 1.091575 |
| C25 | H35 | 1.090509 |
| C25 | C26 | 1.509679 |
| C25 | H36 | 1.088327 |
| C26 | H38 | 1.089408 |
| C26 | H37 | 1.090531 |
| C26 | H39 | 1.089991 |
Solvation input
| CPCM Dielectric | -0.03245258Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2209.92702713 | Eh |
| Nuclear Repulsion | 2739.90941125 | Eh |
| Electronic Energy | -4949.83643839 | Eh |
| One Electron Energy | -8491.30324673 | Eh |
| Two Electron Energy | 3541.46680834 | Eh |
| Potential Energy | -4413.66805955 | Eh |
| Kinetic Energy | 2203.74103241 | Eh |
| Virial Ratio | 2.00280704 | |
| Dispersion correction | -0.019310649 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.62141 | -21.03192 | -0.41051 |
| y | 31.17660 | -30.56802 | 0.60859 |
| z | -23.87566 | 22.31321 | -1.56246 |
| μ [Debye] | 4.38794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92702713 | Eh |
| Final Single Point Energy | -2209.94633778 | |
| CPCM Dielectric | -0.03245258 | Eh |
| Nuclear Repulsion | 2739.90941125 | Eh |
| Dispersion correction | -0.019310649 | Eh |
Report data
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