GENERAL INFO
| Title: | pyraflufen-ethyl_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362658 |
| 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 | 1.702468 |
| Cl2 | C20 | 1.722296 |
| F3 | C17 | 1.337792 |
| F4 | C23 | 1.343955 |
| F5 | C23 | 1.347893 |
| O6 | C22 | 1.404293 |
| O6 | C18 | 1.346568 |
| O7 | C15 | 1.348831 |
| O7 | C23 | 1.372011 |
| O8 | C25 | 1.441624 |
| O8 | C24 | 1.314586 |
| O9 | C24 | 1.205513 |
| N10 | C15 | 1.343784 |
| N10 | N11 | 1.323522 |
| N10 | C21 | 1.445037 |
| N11 | C12 | 1.324030 |
| C12 | C14 | 1.405325 |
| C12 | C13 | 1.463623 |
| C13 | C16 | 1.396366 |
| C13 | C17 | 1.383337 |
| C14 | C15 | 1.373700 |
| C16 | C18 | 1.386354 |
| C16 | H27 | 1.081827 |
| C17 | C19 | 1.380461 |
| C18 | C20 | 1.397763 |
| C19 | C20 | 1.380861 |
| C19 | H28 | 1.081984 |
| C21 | H31 | 1.086569 |
| C21 | H30 | 1.088816 |
| C21 | H29 | 1.086273 |
| C22 | H32 | 1.093681 |
| C22 | H33 | 1.092724 |
| C22 | C24 | 1.516823 |
| C23 | H34 | 1.087699 |
| C25 | C26 | 1.506850 |
| C25 | H35 | 1.091488 |
| C25 | H36 | 1.091700 |
| C26 | H39 | 1.090028 |
| C26 | H38 | 1.089784 |
| C26 | H37 | 1.090176 |
Solvation input
| CPCM Dielectric | -0.03192819Eh |
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 | -2209.92868507 | Eh |
| Nuclear Repulsion | 2774.79375933 | Eh |
| Electronic Energy | -4984.72244440 | Eh |
| One Electron Energy | -8561.98187414 | Eh |
| Two Electron Energy | 3577.25942974 | Eh |
| Potential Energy | -4413.65558583 | Eh |
| Kinetic Energy | 2203.72690076 | Eh |
| Virial Ratio | 2.00281423 | |
| Dispersion correction | -0.019580717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.26948 | -15.70097 | -1.43149 |
| y | 32.60764 | -31.22879 | 1.37885 |
| z | -15.43320 | 14.96927 | -0.46392 |
| μ [Debye] | 5.18777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92868507 | Eh |
| Final Single Point Energy | -2209.94826579 | |
| CPCM Dielectric | -0.03192819 | Eh |
| Nuclear Repulsion | 2774.79375933 | Eh |
| Dispersion correction | -0.019580717 | Eh |
Report data
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