GENERAL INFO
| Title: | carfentrazone-ethyl_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364480 |
| 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 | 1.800891 |
| Cl2 | C18 | 1.729168 |
| F3 | C20 | 1.331239 |
| F4 | C22 | 1.349921 |
| F5 | C22 | 1.352010 |
| O6 | C24 | 1.314397 |
| O6 | C25 | 1.442395 |
| O7 | C17 | 1.210953 |
| O8 | C24 | 1.204072 |
| N9 | C17 | 1.362575 |
| N9 | C14 | 1.401332 |
| N9 | N11 | 1.365743 |
| N10 | C19 | 1.383246 |
| N10 | C17 | 1.389077 |
| N10 | C22 | 1.415171 |
| N11 | C19 | 1.282395 |
| C12 | C13 | 1.504341 |
| C12 | C18 | 1.395051 |
| C12 | C15 | 1.389380 |
| C13 | C16 | 1.521848 |
| C13 | H28 | 1.090045 |
| C13 | H27 | 1.090008 |
| C14 | C20 | 1.385330 |
| C14 | C15 | 1.386246 |
| C15 | H29 | 1.082385 |
| C16 | C24 | 1.519484 |
| C16 | H30 | 1.088775 |
| C18 | C21 | 1.385218 |
| C19 | C23 | 1.478307 |
| C20 | C21 | 1.378320 |
| C21 | H31 | 1.081989 |
| C22 | H32 | 1.088743 |
| C23 | H33 | 1.089643 |
| C23 | H34 | 1.087384 |
| C23 | H35 | 1.089517 |
| C25 | C26 | 1.505858 |
| C25 | H37 | 1.091666 |
| C25 | H36 | 1.091888 |
| C26 | H38 | 1.090196 |
| C26 | H40 | 1.090335 |
| C26 | H39 | 1.090102 |
Solvation input
| CPCM Dielectric | -0.03261082Eh |
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 | -2190.11972680 | Eh |
| Nuclear Repulsion | 2748.37150465 | Eh |
| Electronic Energy | -4938.49123145 | Eh |
| One Electron Energy | -8478.69983334 | Eh |
| Two Electron Energy | 3540.20860189 | Eh |
| Potential Energy | -4374.01835255 | Eh |
| Kinetic Energy | 2183.89862575 | Eh |
| Virial Ratio | 2.00284862 | |
| Dispersion correction | -0.020946674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.34766 | 4.86730 | 0.51964 |
| y | 23.65649 | -22.52079 | 1.13571 |
| z | 10.59916 | -9.33452 | 1.26463 |
| μ [Debye] | 4.51779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1197268 | Eh |
| Final Single Point Energy | -2190.14067347 | |
| CPCM Dielectric | -0.03261082 | Eh |
| Nuclear Repulsion | 2748.37150465 | Eh |
| Dispersion correction | -0.020946674 | Eh |
Report data
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