GENERAL INFO
| Title: | carfentrazone-ethyl_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364497 |
| 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 | 1.789366 |
| Cl2 | C18 | 1.731519 |
| F3 | C20 | 1.331403 |
| F4 | C22 | 1.351875 |
| F5 | C22 | 1.350224 |
| O6 | C24 | 1.316832 |
| O6 | C25 | 1.441321 |
| O7 | C17 | 1.210985 |
| O8 | C24 | 1.201948 |
| N9 | C14 | 1.402098 |
| N9 | N11 | 1.365703 |
| N9 | C17 | 1.363455 |
| N10 | C17 | 1.387765 |
| N10 | C22 | 1.415769 |
| N10 | C19 | 1.382575 |
| N11 | C19 | 1.282641 |
| C12 | C18 | 1.394291 |
| C12 | C13 | 1.500761 |
| C12 | C15 | 1.390418 |
| C13 | H28 | 1.090546 |
| C13 | C16 | 1.532931 |
| C13 | H27 | 1.091446 |
| C14 | C20 | 1.385343 |
| C14 | C15 | 1.385649 |
| C15 | H29 | 1.081792 |
| C16 | C24 | 1.518719 |
| C16 | H30 | 1.089420 |
| C18 | C21 | 1.385014 |
| C19 | C23 | 1.477805 |
| C20 | C21 | 1.377576 |
| C21 | H31 | 1.081918 |
| C22 | H32 | 1.088871 |
| C23 | H34 | 1.089692 |
| C23 | H33 | 1.087372 |
| C23 | H35 | 1.089651 |
| C25 | H37 | 1.091559 |
| C25 | C26 | 1.506100 |
| C25 | H36 | 1.091891 |
| C26 | H39 | 1.090220 |
| C26 | H40 | 1.090591 |
| C26 | H38 | 1.090569 |
Solvation input
| CPCM Dielectric | -0.03716142Eh |
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 | -2190.11682076 | Eh |
| Nuclear Repulsion | 2773.22034061 | Eh |
| Electronic Energy | -4963.33716137 | Eh |
| One Electron Energy | -8529.84548008 | Eh |
| Two Electron Energy | 3566.50831870 | Eh |
| Potential Energy | -4374.02597954 | Eh |
| Kinetic Energy | 2183.90915878 | Eh |
| Virial Ratio | 2.00284245 | |
| Dispersion correction | -0.021693714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.35342 | 24.97865 | -1.37477 |
| y | 6.75899 | -7.15840 | -0.39941 |
| z | -5.45482 | 3.52106 | -1.93376 |
| μ [Debye] | 6.11563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11682076 | Eh |
| Final Single Point Energy | -2190.13851448 | |
| CPCM Dielectric | -0.03716142 | Eh |
| Nuclear Repulsion | 2773.22034061 | Eh |
| Dispersion correction | -0.021693714 | Eh |
Report data
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