GENERAL INFO
| Title: | carfentrazone-ethyl_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364443 |
| 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 | 1.803917 |
| Cl2 | C18 | 1.729712 |
| F3 | C20 | 1.331455 |
| F4 | C22 | 1.350326 |
| F5 | C22 | 1.351893 |
| O6 | C25 | 1.440392 |
| O6 | C24 | 1.316005 |
| O7 | C17 | 1.211200 |
| O8 | C24 | 1.203568 |
| N9 | C14 | 1.401040 |
| N9 | N11 | 1.366280 |
| N9 | C17 | 1.363921 |
| N10 | C17 | 1.387628 |
| N10 | C22 | 1.413630 |
| N10 | C19 | 1.383976 |
| N11 | C19 | 1.281602 |
| C12 | C18 | 1.393481 |
| C12 | C13 | 1.504644 |
| C12 | C15 | 1.390377 |
| C13 | H28 | 1.089562 |
| C13 | H27 | 1.090748 |
| C13 | C16 | 1.519262 |
| C14 | C15 | 1.386801 |
| C14 | C20 | 1.387944 |
| C15 | H29 | 1.081225 |
| C16 | C24 | 1.518215 |
| C16 | H30 | 1.088854 |
| C18 | C21 | 1.385730 |
| C19 | C23 | 1.478063 |
| C20 | C21 | 1.377246 |
| C21 | H31 | 1.081951 |
| C22 | H32 | 1.088233 |
| C23 | H35 | 1.089680 |
| C23 | H33 | 1.087503 |
| C23 | H34 | 1.089692 |
| C25 | H37 | 1.090885 |
| C25 | H36 | 1.088503 |
| C25 | C26 | 1.510543 |
| C26 | H39 | 1.089580 |
| C26 | H38 | 1.090639 |
| C26 | H40 | 1.090232 |
Solvation input
| CPCM Dielectric | -0.03071237Eh |
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 | -2190.11799304 | Eh |
| Nuclear Repulsion | 2740.24737807 | Eh |
| Electronic Energy | -4930.36537111 | Eh |
| One Electron Energy | -8462.79607138 | Eh |
| Two Electron Energy | 3532.43070028 | Eh |
| Potential Energy | -4374.02459675 | Eh |
| Kinetic Energy | 2183.90660371 | Eh |
| Virial Ratio | 2.00284416 | |
| Dispersion correction | -0.020995604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.81834 | 4.44860 | 0.63026 |
| y | 17.36110 | -17.48193 | -0.12083 |
| z | 15.83412 | -14.05465 | 1.77948 |
| μ [Debye] | 4.80821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11799304 | Eh |
| Final Single Point Energy | -2190.13898864 | |
| CPCM Dielectric | -0.03071237 | Eh |
| Nuclear Repulsion | 2740.24737807 | Eh |
| Dispersion correction | -0.020995604 | Eh |
Report data
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