GENERAL INFO
| Title: | carfentrazone-ethyl_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364518 |
| 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 | 1.787660 |
| Cl2 | C18 | 1.728379 |
| F3 | C20 | 1.331629 |
| F4 | C22 | 1.350517 |
| F5 | C22 | 1.350762 |
| O6 | C25 | 1.441834 |
| O6 | C24 | 1.308615 |
| O7 | C17 | 1.210701 |
| O8 | C24 | 1.206274 |
| N9 | C17 | 1.363820 |
| N9 | C14 | 1.401374 |
| N9 | N11 | 1.365537 |
| N10 | C22 | 1.416774 |
| N10 | C17 | 1.388939 |
| N10 | C19 | 1.383405 |
| N11 | C19 | 1.282602 |
| C12 | C15 | 1.391826 |
| C12 | C18 | 1.394783 |
| C12 | C13 | 1.502147 |
| C13 | H27 | 1.092159 |
| C13 | H28 | 1.088834 |
| C13 | C16 | 1.534357 |
| C14 | C20 | 1.386048 |
| C14 | C15 | 1.385363 |
| C15 | H29 | 1.083652 |
| C16 | C24 | 1.517359 |
| C16 | H30 | 1.089788 |
| C18 | C21 | 1.386461 |
| C19 | C23 | 1.478059 |
| C20 | C21 | 1.376685 |
| C21 | H31 | 1.081701 |
| C22 | H32 | 1.088726 |
| C23 | H34 | 1.089728 |
| C23 | H35 | 1.087987 |
| C23 | H33 | 1.090088 |
| C25 | H37 | 1.091312 |
| C25 | H36 | 1.091824 |
| C25 | C26 | 1.506783 |
| C26 | H38 | 1.091311 |
| C26 | H39 | 1.090099 |
| C26 | H40 | 1.091341 |
Solvation input
| CPCM Dielectric | -0.03343765Eh |
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 | -2190.11555978 | Eh |
| Nuclear Repulsion | 2848.45536833 | Eh |
| Electronic Energy | -5038.57092811 | Eh |
| One Electron Energy | -8679.10054340 | Eh |
| Two Electron Energy | 3640.52961529 | Eh |
| Potential Energy | -4374.02182261 | Eh |
| Kinetic Energy | 2183.90626283 | Eh |
| Virial Ratio | 2.00284321 | |
| Dispersion correction | -0.024047754 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27495 | 0.42617 | 0.70112 |
| y | 23.24731 | -21.81599 | 1.43132 |
| z | 5.04158 | -4.65628 | 0.38530 |
| μ [Debye] | 4.16786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11555978 | Eh |
| Final Single Point Energy | -2190.13960753 | |
| CPCM Dielectric | -0.03343765 | Eh |
| Nuclear Repulsion | 2848.45536833 | Eh |
| Dispersion correction | -0.024047754 | Eh |
Report data
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