GENERAL INFO
| Title: | carfentrazone-ethyl_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364364 |
| 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 | 1.798102 |
| Cl2 | C18 | 1.728683 |
| F3 | C20 | 1.331952 |
| F4 | C22 | 1.350548 |
| F5 | C22 | 1.349798 |
| O6 | C24 | 1.313808 |
| O6 | C25 | 1.442684 |
| O7 | C17 | 1.213861 |
| O8 | C24 | 1.206382 |
| N9 | C14 | 1.401676 |
| N9 | C17 | 1.361125 |
| N9 | N11 | 1.366643 |
| N10 | C22 | 1.417247 |
| N10 | C17 | 1.386718 |
| N10 | C19 | 1.383095 |
| N11 | C19 | 1.283366 |
| C12 | C13 | 1.504150 |
| C12 | C15 | 1.389707 |
| C12 | C18 | 1.394175 |
| C13 | H28 | 1.089314 |
| C13 | C16 | 1.526582 |
| C13 | H27 | 1.090761 |
| C14 | C20 | 1.385720 |
| C14 | C15 | 1.385803 |
| C15 | H29 | 1.082386 |
| C16 | H30 | 1.087786 |
| C16 | C24 | 1.516033 |
| C18 | C21 | 1.384931 |
| C19 | C23 | 1.476253 |
| C20 | C21 | 1.378168 |
| C21 | H31 | 1.081808 |
| C22 | H32 | 1.088073 |
| C23 | H33 | 1.089235 |
| C23 | H34 | 1.086968 |
| C23 | H35 | 1.089218 |
| C25 | H37 | 1.091260 |
| C25 | H36 | 1.091330 |
| C25 | C26 | 1.505472 |
| C26 | H39 | 1.089889 |
| C26 | H40 | 1.089782 |
| C26 | H38 | 1.090118 |
Solvation input
| CPCM Dielectric | -0.04030172Eh |
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 | -2190.10810238 | Eh |
| Nuclear Repulsion | 2794.35007638 | Eh |
| Electronic Energy | -4984.45817876 | Eh |
| One Electron Energy | -8570.17746026 | Eh |
| Two Electron Energy | 3585.71928150 | Eh |
| Potential Energy | -4374.01102129 | Eh |
| Kinetic Energy | 2183.90291891 | Eh |
| Virial Ratio | 2.00284133 | |
| Dispersion correction | -0.023242881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.45436 | -0.03324 | 1.42112 |
| y | 24.22528 | -22.46482 | 1.76046 |
| z | 3.46752 | -3.99620 | -0.52868 |
| μ [Debye] | 5.90568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10810238 | Eh |
| Final Single Point Energy | -2190.13134526 | |
| CPCM Dielectric | -0.04030172 | Eh |
| Nuclear Repulsion | 2794.35007638 | Eh |
| Dispersion correction | -0.023242881 | Eh |
Report data
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