GENERAL INFO
| Title: | carfentrazone-ethyl_CONF267_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364381 |
| 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 | 1.784360 |
| Cl2 | C18 | 1.729195 |
| F3 | C20 | 1.332063 |
| F4 | C22 | 1.349356 |
| F5 | C22 | 1.350680 |
| O6 | C24 | 1.318253 |
| O6 | C25 | 1.441744 |
| O7 | C17 | 1.213765 |
| O8 | C24 | 1.202770 |
| N9 | C17 | 1.361168 |
| N9 | C14 | 1.401850 |
| N9 | N11 | 1.366832 |
| N10 | C22 | 1.416834 |
| N10 | C17 | 1.386495 |
| N10 | C19 | 1.383465 |
| N11 | C19 | 1.283381 |
| C12 | C13 | 1.502800 |
| C12 | C18 | 1.392767 |
| C12 | C15 | 1.388917 |
| C13 | H27 | 1.089974 |
| C13 | C16 | 1.535032 |
| C13 | H28 | 1.089486 |
| C14 | C15 | 1.385938 |
| C14 | C20 | 1.386886 |
| C15 | H29 | 1.082934 |
| C16 | C24 | 1.518077 |
| C16 | H30 | 1.090199 |
| C18 | C21 | 1.384476 |
| C19 | C23 | 1.476945 |
| C20 | C21 | 1.377047 |
| C21 | H31 | 1.081576 |
| C22 | H32 | 1.087876 |
| C23 | H33 | 1.089229 |
| C23 | H34 | 1.086932 |
| C23 | H35 | 1.089536 |
| C25 | C26 | 1.509769 |
| C25 | H36 | 1.088327 |
| C25 | H37 | 1.090348 |
| C26 | H39 | 1.089257 |
| C26 | H40 | 1.089867 |
| C26 | H38 | 1.090171 |
Solvation input
| CPCM Dielectric | -0.04353185Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10635721 | Eh |
| Nuclear Repulsion | 2777.96378110 | Eh |
| Electronic Energy | -4968.07013831 | Eh |
| One Electron Energy | -8537.82050274 | Eh |
| Two Electron Energy | 3569.75036443 | Eh |
| Potential Energy | -4374.02445528 | Eh |
| Kinetic Energy | 2183.91809807 | Eh |
| Virial Ratio | 2.00283356 | |
| Dispersion correction | -0.022443002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.65651 | 7.93346 | 2.27695 |
| y | 9.94562 | -10.34381 | -0.39819 |
| z | 1.14893 | -0.72337 | 0.42555 |
| μ [Debye] | 5.97411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10635721 | Eh |
| Final Single Point Energy | -2190.12880021 | |
| CPCM Dielectric | -0.04353185 | Eh |
| Nuclear Repulsion | 2777.9637811 | Eh |
| Dispersion correction | -0.022443002 | Eh |
Report data
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