GENERAL INFO
| Title: | pyraflufen-ethyl_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362677 |
| 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 | 1.705291 |
| Cl2 | C20 | 1.722248 |
| F3 | C17 | 1.337655 |
| F4 | C23 | 1.344097 |
| F5 | C23 | 1.348030 |
| O6 | C22 | 1.402182 |
| O6 | C18 | 1.346207 |
| O7 | C15 | 1.348518 |
| O7 | C23 | 1.371965 |
| O8 | C25 | 1.440272 |
| O8 | C24 | 1.319035 |
| O9 | C24 | 1.202722 |
| N10 | C15 | 1.343623 |
| N10 | N11 | 1.323940 |
| N10 | C21 | 1.445486 |
| N11 | C12 | 1.323511 |
| C12 | C13 | 1.463213 |
| C12 | C14 | 1.407139 |
| C13 | C16 | 1.395971 |
| C13 | C17 | 1.386714 |
| C14 | C15 | 1.372553 |
| C16 | H27 | 1.080550 |
| C16 | C18 | 1.386564 |
| C17 | C19 | 1.380069 |
| C18 | C20 | 1.396268 |
| C19 | C20 | 1.381288 |
| C19 | H28 | 1.082189 |
| C21 | H30 | 1.086584 |
| C21 | H29 | 1.086280 |
| C21 | H31 | 1.088549 |
| C22 | H32 | 1.093053 |
| C22 | C24 | 1.514977 |
| C22 | H33 | 1.094955 |
| C23 | H34 | 1.087564 |
| C25 | C26 | 1.510326 |
| C25 | H36 | 1.088697 |
| C25 | H35 | 1.090970 |
| C26 | H39 | 1.090743 |
| C26 | H37 | 1.089639 |
| C26 | H38 | 1.090286 |
Solvation input
| CPCM Dielectric | -0.03437929Eh |
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 | -2209.92791935 | Eh |
| Nuclear Repulsion | 2776.88024866 | Eh |
| Electronic Energy | -4986.80816801 | Eh |
| One Electron Energy | -8566.21798218 | Eh |
| Two Electron Energy | 3579.40981417 | Eh |
| Potential Energy | -4413.65119895 | Eh |
| Kinetic Energy | 2203.72327959 | Eh |
| Virial Ratio | 2.00281553 | |
| Dispersion correction | -0.019564042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.46755 | -5.07682 | -2.60927 |
| y | 23.41120 | -21.73415 | 1.67706 |
| z | 7.99594 | -9.06696 | -1.07102 |
| μ [Debye] | 8.34078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92791935 | Eh |
| Final Single Point Energy | -2209.94748339 | |
| CPCM Dielectric | -0.03437929 | Eh |
| Nuclear Repulsion | 2776.88024866 | Eh |
| Dispersion correction | -0.019564042 | Eh |
Report data
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