GENERAL INFO
| Title: | carfentrazone-ethyl_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364464 |
| 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 | 1.785989 |
| Cl2 | C18 | 1.729355 |
| F3 | C20 | 1.331528 |
| F4 | C22 | 1.350471 |
| F5 | C22 | 1.350242 |
| O6 | C24 | 1.318702 |
| O6 | C25 | 1.440298 |
| O7 | C17 | 1.211612 |
| O8 | C24 | 1.200961 |
| N9 | C14 | 1.401262 |
| N9 | N11 | 1.364953 |
| N9 | C17 | 1.362025 |
| N10 | C19 | 1.384146 |
| N10 | C22 | 1.415404 |
| N10 | C17 | 1.387460 |
| N11 | C19 | 1.282984 |
| C12 | C18 | 1.393644 |
| C12 | C13 | 1.504443 |
| C12 | C15 | 1.390467 |
| C13 | H28 | 1.088391 |
| C13 | H27 | 1.090479 |
| C13 | C16 | 1.536035 |
| C14 | C15 | 1.383474 |
| C14 | C20 | 1.386896 |
| C15 | H29 | 1.083352 |
| C16 | H30 | 1.089302 |
| C16 | C24 | 1.519378 |
| C18 | C21 | 1.387013 |
| C19 | C23 | 1.478067 |
| C20 | C21 | 1.375697 |
| C21 | H31 | 1.081750 |
| C22 | H32 | 1.088259 |
| C23 | H35 | 1.089674 |
| C23 | H33 | 1.087534 |
| C23 | H34 | 1.089637 |
| C25 | H36 | 1.089604 |
| C25 | C26 | 1.509741 |
| C25 | H37 | 1.091188 |
| C26 | H38 | 1.089434 |
| C26 | H40 | 1.090535 |
| C26 | H39 | 1.090410 |
Solvation input
| CPCM Dielectric | -0.03532348Eh |
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 | -2190.11450441 | Eh |
| Nuclear Repulsion | 2813.03633690 | Eh |
| Electronic Energy | -5003.15084131 | Eh |
| One Electron Energy | -8607.91762656 | Eh |
| Two Electron Energy | 3604.76678525 | Eh |
| Potential Energy | -4374.03277208 | Eh |
| Kinetic Energy | 2183.91826767 | Eh |
| Virial Ratio | 2.00283721 | |
| Dispersion correction | -0.023365119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.50834 | 2.87003 | 2.36169 |
| y | 10.20769 | -10.54593 | -0.33825 |
| z | 2.18266 | -1.36036 | 0.82230 |
| μ [Debye] | 6.41429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11450441 | Eh |
| Final Single Point Energy | -2190.13786953 | |
| CPCM Dielectric | -0.03532348 | Eh |
| Nuclear Repulsion | 2813.0363369 | Eh |
| Dispersion correction | -0.023365119 | Eh |
Report data
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