GENERAL INFO
| Title: | carfentrazone-ethyl_CONF217_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364402 |
| 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 | 1.797080 |
| Cl2 | C18 | 1.728737 |
| F3 | C20 | 1.331702 |
| F4 | C22 | 1.349851 |
| F5 | C22 | 1.350447 |
| O6 | C25 | 1.442051 |
| O6 | C24 | 1.314807 |
| O7 | C17 | 1.213825 |
| O8 | C24 | 1.205780 |
| N9 | N11 | 1.366906 |
| N9 | C14 | 1.401070 |
| N9 | C17 | 1.361640 |
| N10 | C22 | 1.416514 |
| N10 | C19 | 1.382701 |
| N10 | C17 | 1.386189 |
| N11 | C19 | 1.283355 |
| C12 | C18 | 1.394346 |
| C12 | C13 | 1.504095 |
| C12 | C15 | 1.389724 |
| C13 | H28 | 1.089482 |
| C13 | C16 | 1.526038 |
| C13 | H27 | 1.090424 |
| C14 | C15 | 1.386212 |
| C14 | C20 | 1.385820 |
| C15 | H29 | 1.082301 |
| C16 | H30 | 1.088408 |
| C16 | C24 | 1.516145 |
| C18 | C21 | 1.384537 |
| C19 | C23 | 1.476305 |
| C20 | C21 | 1.377933 |
| C21 | H31 | 1.081768 |
| C22 | H32 | 1.088063 |
| C23 | H35 | 1.089443 |
| C23 | H33 | 1.086604 |
| C23 | H34 | 1.088996 |
| C25 | H37 | 1.087897 |
| C25 | C26 | 1.509453 |
| C25 | H36 | 1.090350 |
| C26 | H38 | 1.090214 |
| C26 | H40 | 1.089116 |
| C26 | H39 | 1.089894 |
Solvation input
| CPCM Dielectric | -0.04100519Eh |
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 | -2190.10745539 | Eh |
| Nuclear Repulsion | 2778.53806203 | Eh |
| Electronic Energy | -4968.64551742 | Eh |
| One Electron Energy | -8538.83796983 | Eh |
| Two Electron Energy | 3570.19245241 | Eh |
| Potential Energy | -4374.02035428 | Eh |
| Kinetic Energy | 2183.91289889 | Eh |
| Virial Ratio | 2.00283645 | |
| Dispersion correction | -0.022041253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.43715 | 1.85013 | 1.41297 |
| y | 21.92849 | -21.10225 | 0.82624 |
| z | -7.27692 | 5.10505 | -2.17187 |
| μ [Debye] | 6.91265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10745539 | Eh |
| Final Single Point Energy | -2190.12949664 | |
| CPCM Dielectric | -0.04100519 | Eh |
| Nuclear Repulsion | 2778.53806203 | Eh |
| Dispersion correction | -0.022041253 | Eh |
Report data
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