GENERAL INFO
| Title: | pyraflufen-ethyl_CONF318_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362703 |
| 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 | 1.704785 |
| Cl2 | C20 | 1.722069 |
| F3 | C17 | 1.338526 |
| F4 | C23 | 1.333903 |
| F5 | C23 | 1.347445 |
| O6 | C18 | 1.347361 |
| O6 | C22 | 1.403665 |
| O7 | C15 | 1.345817 |
| O7 | C23 | 1.379013 |
| O8 | C24 | 1.318339 |
| O8 | C25 | 1.440859 |
| O9 | C24 | 1.202582 |
| N10 | N11 | 1.324297 |
| N10 | C21 | 1.446206 |
| N10 | C15 | 1.341484 |
| N11 | C12 | 1.324340 |
| C12 | C13 | 1.463716 |
| C12 | C14 | 1.405495 |
| C13 | C17 | 1.384188 |
| C13 | C16 | 1.395364 |
| C14 | C15 | 1.374896 |
| C16 | C18 | 1.385737 |
| C16 | H27 | 1.081658 |
| C17 | C19 | 1.380710 |
| C18 | C20 | 1.396691 |
| C19 | H28 | 1.082199 |
| C19 | C20 | 1.381657 |
| C21 | H29 | 1.085573 |
| C21 | H30 | 1.087242 |
| C21 | H31 | 1.088428 |
| C22 | C24 | 1.517986 |
| C22 | H32 | 1.094468 |
| C22 | H33 | 1.092997 |
| C23 | H34 | 1.090946 |
| C25 | H35 | 1.088736 |
| C25 | C26 | 1.509451 |
| C25 | H36 | 1.090947 |
| C26 | H39 | 1.090202 |
| C26 | H37 | 1.089462 |
| C26 | H38 | 1.090847 |
Solvation input
| CPCM Dielectric | -0.03215532Eh |
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 | -2209.92656971 | Eh |
| Nuclear Repulsion | 2746.87253795 | Eh |
| Electronic Energy | -4956.79910766 | Eh |
| One Electron Energy | -8505.64455365 | Eh |
| Two Electron Energy | 3548.84544599 | Eh |
| Potential Energy | -4413.65213298 | Eh |
| Kinetic Energy | 2203.72556328 | Eh |
| Virial Ratio | 2.00281387 | |
| Dispersion correction | -0.019517109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.12811 | -16.41855 | -1.29044 |
| y | 34.80915 | -32.29791 | 2.51125 |
| z | -21.69210 | 21.56714 | -0.12496 |
| μ [Debye] | 7.18354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92656971 | Eh |
| Final Single Point Energy | -2209.94608681 | |
| CPCM Dielectric | -0.03215532 | Eh |
| Nuclear Repulsion | 2746.87253795 | Eh |
| Dispersion correction | -0.019517109 | Eh |
Report data
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