GENERAL INFO
| Title: | carfentrazone-ethyl_CONF355_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364456 |
| 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 | 1.799231 |
| Cl2 | C18 | 1.728165 |
| F3 | C20 | 1.331938 |
| F4 | C22 | 1.351403 |
| F5 | C22 | 1.351375 |
| O6 | C25 | 1.441654 |
| O6 | C24 | 1.315850 |
| O7 | C17 | 1.210280 |
| O8 | C24 | 1.203874 |
| N9 | C14 | 1.401354 |
| N9 | C17 | 1.363803 |
| N9 | N11 | 1.366072 |
| N10 | C19 | 1.382837 |
| N10 | C17 | 1.389795 |
| N10 | C22 | 1.414991 |
| N11 | C19 | 1.281913 |
| C12 | C18 | 1.393771 |
| C12 | C13 | 1.502419 |
| C12 | C15 | 1.390332 |
| C13 | H28 | 1.093405 |
| C13 | H27 | 1.088503 |
| C13 | C16 | 1.523372 |
| C14 | C20 | 1.387002 |
| C14 | C15 | 1.385995 |
| C15 | H29 | 1.083394 |
| C16 | H30 | 1.089272 |
| C16 | C24 | 1.517098 |
| C18 | C21 | 1.386424 |
| C19 | C23 | 1.478067 |
| C20 | C21 | 1.376644 |
| C21 | H31 | 1.081778 |
| C22 | H32 | 1.088625 |
| C23 | H35 | 1.089683 |
| C23 | H33 | 1.087347 |
| C23 | H34 | 1.089730 |
| C25 | H36 | 1.091872 |
| C25 | H37 | 1.091825 |
| C25 | C26 | 1.506970 |
| C26 | H39 | 1.090295 |
| C26 | H38 | 1.090300 |
| C26 | H40 | 1.089833 |
Solvation input
| CPCM Dielectric | -0.03595643Eh |
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 | -2190.11703041 | Eh |
| Nuclear Repulsion | 2695.20972237 | Eh |
| Electronic Energy | -4885.32675278 | Eh |
| One Electron Energy | -8372.61936344 | Eh |
| Two Electron Energy | 3487.29261066 | Eh |
| Potential Energy | -4374.01627175 | Eh |
| Kinetic Energy | 2183.89924135 | Eh |
| Virial Ratio | 2.00284710 | |
| Dispersion correction | -0.020068610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.07750 | 21.98856 | -0.08894 |
| y | 23.93307 | -22.93210 | 1.00097 |
| z | -13.51136 | 11.41941 | -2.09194 |
| μ [Debye] | 5.89898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11703041 | Eh |
| Final Single Point Energy | -2190.13709902 | |
| CPCM Dielectric | -0.03595643 | Eh |
| Nuclear Repulsion | 2695.20972237 | Eh |
| Dispersion correction | -0.020068610 | Eh |
Report data
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