GENERAL INFO
| Title: | carfentrazone-ethyl_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364525 |
| 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 | 1.797042 |
| Cl2 | C18 | 1.729227 |
| F3 | C20 | 1.331365 |
| F4 | C22 | 1.350761 |
| F5 | C22 | 1.349380 |
| O6 | C25 | 1.441197 |
| O6 | C24 | 1.316145 |
| O7 | C17 | 1.210416 |
| O8 | C24 | 1.203627 |
| N9 | N11 | 1.365924 |
| N9 | C14 | 1.400330 |
| N9 | C17 | 1.364127 |
| N10 | C19 | 1.382419 |
| N10 | C17 | 1.387488 |
| N10 | C22 | 1.414899 |
| N11 | C19 | 1.282643 |
| C12 | C18 | 1.394388 |
| C12 | C15 | 1.388552 |
| C12 | C13 | 1.503792 |
| C13 | H28 | 1.089938 |
| C13 | H27 | 1.090715 |
| C13 | C16 | 1.527368 |
| C14 | C20 | 1.385828 |
| C14 | C15 | 1.386237 |
| C15 | H29 | 1.082101 |
| C16 | C24 | 1.517513 |
| C16 | H30 | 1.088545 |
| C18 | C21 | 1.384685 |
| C19 | C23 | 1.478139 |
| C20 | C21 | 1.378701 |
| C21 | H31 | 1.081977 |
| C22 | H32 | 1.088489 |
| C23 | H34 | 1.089646 |
| C23 | H35 | 1.087312 |
| C23 | H33 | 1.089472 |
| C25 | H37 | 1.090810 |
| C25 | C26 | 1.510899 |
| C25 | H36 | 1.088635 |
| C26 | H38 | 1.089561 |
| C26 | H39 | 1.090062 |
| C26 | H40 | 1.091032 |
Solvation input
| CPCM Dielectric | -0.03390655Eh |
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 | -2190.11723396 | Eh |
| Nuclear Repulsion | 2818.78639723 | Eh |
| Electronic Energy | -5008.90363118 | Eh |
| One Electron Energy | -8619.22113769 | Eh |
| Two Electron Energy | 3610.31750650 | Eh |
| Potential Energy | -4374.02939433 | Eh |
| Kinetic Energy | 2183.91216037 | Eh |
| Virial Ratio | 2.00284127 | |
| Dispersion correction | -0.024030559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.53893 | -3.10061 | 1.43832 |
| y | 17.20418 | -16.45633 | 0.74785 |
| z | -7.78927 | 5.80266 | -1.98660 |
| μ [Debye] | 6.51743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11723396 | Eh |
| Final Single Point Energy | -2190.14126452 | |
| CPCM Dielectric | -0.03390655 | Eh |
| Nuclear Repulsion | 2818.78639723 | Eh |
| Dispersion correction | -0.024030559 | Eh |
Report data
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