GENERAL INFO
| Title: | carfentrazone-ethyl_CONF295_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364463 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.781073 |
| Cl2 | C18 | 1.727944 |
| F3 | C20 | 1.331940 |
| F4 | C22 | 1.349289 |
| F5 | C22 | 1.351613 |
| O6 | C25 | 1.441781 |
| O6 | C24 | 1.321472 |
| O7 | C17 | 1.210067 |
| O8 | C24 | 1.200025 |
| N9 | N11 | 1.366111 |
| N9 | C14 | 1.401507 |
| N9 | C17 | 1.364691 |
| N10 | C19 | 1.382361 |
| N10 | C17 | 1.388757 |
| N10 | C22 | 1.415912 |
| N11 | C19 | 1.282382 |
| C12 | C15 | 1.389479 |
| C12 | C13 | 1.502887 |
| C12 | C18 | 1.394773 |
| C13 | H27 | 1.091577 |
| C13 | H28 | 1.088687 |
| C13 | C16 | 1.531352 |
| C14 | C20 | 1.385755 |
| C14 | C15 | 1.385694 |
| C15 | H29 | 1.081632 |
| C16 | C24 | 1.522248 |
| C16 | H30 | 1.091594 |
| C18 | C21 | 1.386422 |
| C19 | C23 | 1.478142 |
| C20 | C21 | 1.377726 |
| C21 | H31 | 1.081920 |
| C22 | H32 | 1.088374 |
| C23 | H34 | 1.089569 |
| C23 | H35 | 1.089572 |
| C23 | H33 | 1.087334 |
| C25 | C26 | 1.510581 |
| C25 | H36 | 1.090932 |
| C25 | H37 | 1.088606 |
| C26 | H39 | 1.091102 |
| C26 | H38 | 1.089707 |
| C26 | H40 | 1.090342 |
Solvation input
| CPCM Dielectric | -0.03827544Eh |
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 | -2190.11492927 | Eh |
| Nuclear Repulsion | 2837.00558962 | Eh |
| Electronic Energy | -5027.12051889 | Eh |
| One Electron Energy | -8656.56373560 | Eh |
| Two Electron Energy | 3629.44321671 | Eh |
| Potential Energy | -4374.02323607 | Eh |
| Kinetic Energy | 2183.90830680 | Eh |
| Virial Ratio | 2.00284198 | |
| Dispersion correction | -0.023613326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.26273 | -2.47142 | 0.79131 |
| y | 21.21047 | -19.98808 | 1.22239 |
| z | 20.44078 | -17.14249 | 3.29830 |
| μ [Debye] | 9.16429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11492927 | Eh |
| Final Single Point Energy | -2190.13854259 | |
| CPCM Dielectric | -0.03827544 | Eh |
| Nuclear Repulsion | 2837.00558962 | Eh |
| Dispersion correction | -0.023613326 | Eh |
Report data
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