GENERAL INFO
| Title: | pyraflufen-ethyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362671 |
| 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 | 1.706027 |
| Cl2 | C20 | 1.722046 |
| F3 | C17 | 1.337430 |
| F4 | C23 | 1.343501 |
| F5 | C23 | 1.348263 |
| O6 | C18 | 1.346601 |
| O6 | C22 | 1.404767 |
| O7 | C23 | 1.373938 |
| O7 | C15 | 1.348765 |
| O8 | C24 | 1.315176 |
| O8 | C25 | 1.440955 |
| O9 | C24 | 1.205369 |
| N10 | C15 | 1.343241 |
| N10 | N11 | 1.322911 |
| N10 | C21 | 1.445361 |
| N11 | C12 | 1.324279 |
| C12 | C14 | 1.408174 |
| C12 | C13 | 1.463498 |
| C13 | C17 | 1.387864 |
| C13 | C16 | 1.396290 |
| C14 | C15 | 1.372779 |
| C16 | H27 | 1.079686 |
| C16 | C18 | 1.386478 |
| C17 | C19 | 1.379759 |
| C18 | C20 | 1.395982 |
| C19 | C20 | 1.381574 |
| C19 | H28 | 1.082211 |
| C21 | H29 | 1.085982 |
| C21 | H31 | 1.086647 |
| C21 | H30 | 1.088462 |
| C22 | C24 | 1.515044 |
| C22 | H32 | 1.092557 |
| C22 | H33 | 1.095156 |
| C23 | H34 | 1.087480 |
| C25 | H36 | 1.088485 |
| C25 | H35 | 1.090669 |
| C25 | C26 | 1.510781 |
| C26 | H37 | 1.090503 |
| C26 | H38 | 1.090683 |
| C26 | H39 | 1.090227 |
Solvation input
| CPCM Dielectric | -0.03213530Eh |
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 | -2209.92636826 | Eh |
| Nuclear Repulsion | 2835.24949893 | Eh |
| Electronic Energy | -5045.17586719 | Eh |
| One Electron Energy | -8682.50948518 | Eh |
| Two Electron Energy | 3637.33361799 | Eh |
| Potential Energy | -4413.64374048 | Eh |
| Kinetic Energy | 2203.71737221 | Eh |
| Virial Ratio | 2.00281751 | |
| Dispersion correction | -0.021317585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.74488 | 0.50999 | -2.23489 |
| y | 10.50805 | -10.41602 | 0.09202 |
| z | 13.95125 | -13.43564 | 0.51562 |
| μ [Debye] | 5.83456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92636826 | Eh |
| Final Single Point Energy | -2209.94768585 | |
| CPCM Dielectric | -0.0321353 | Eh |
| Nuclear Repulsion | 2835.24949893 | Eh |
| Dispersion correction | -0.021317585 | Eh |
Report data
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