GENERAL INFO
| Title: | carfentrazone-ethyl_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364521 |
| 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 | 1.794980 |
| Cl2 | C18 | 1.730644 |
| F3 | C20 | 1.331781 |
| F4 | C22 | 1.351680 |
| F5 | C22 | 1.350572 |
| O6 | C25 | 1.439352 |
| O6 | C24 | 1.312564 |
| O7 | C17 | 1.211094 |
| O8 | C24 | 1.204547 |
| N9 | N11 | 1.365864 |
| N9 | C17 | 1.362296 |
| N9 | C14 | 1.401160 |
| N10 | C19 | 1.382862 |
| N10 | C17 | 1.388432 |
| N10 | C22 | 1.415158 |
| N11 | C19 | 1.282572 |
| C12 | C18 | 1.394233 |
| C12 | C13 | 1.501026 |
| C12 | C15 | 1.389928 |
| C13 | H28 | 1.090543 |
| C13 | C16 | 1.531812 |
| C13 | H27 | 1.091515 |
| C14 | C20 | 1.385642 |
| C14 | C15 | 1.386320 |
| C15 | H29 | 1.082198 |
| C16 | H30 | 1.088534 |
| C16 | C24 | 1.516670 |
| C18 | C21 | 1.384559 |
| C19 | C23 | 1.477984 |
| C20 | C21 | 1.377498 |
| C21 | H31 | 1.081915 |
| C22 | H32 | 1.088813 |
| C23 | H33 | 1.089486 |
| C23 | H35 | 1.087366 |
| C23 | H34 | 1.089990 |
| C25 | C26 | 1.506754 |
| C25 | H36 | 1.092004 |
| C25 | H37 | 1.091522 |
| C26 | H38 | 1.090443 |
| C26 | H39 | 1.090103 |
| C26 | H40 | 1.090577 |
Solvation input
| CPCM Dielectric | -0.03487744Eh |
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 | -2190.11569294 | Eh |
| Nuclear Repulsion | 2825.64804814 | Eh |
| Electronic Energy | -5015.76374108 | Eh |
| One Electron Energy | -8633.68548724 | Eh |
| Two Electron Energy | 3617.92174616 | Eh |
| Potential Energy | -4374.03723675 | Eh |
| Kinetic Energy | 2183.92154381 | Eh |
| Virial Ratio | 2.00283625 | |
| Dispersion correction | -0.023670220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.83690 | 12.49701 | 0.66011 |
| y | 12.29798 | -11.57228 | 0.72570 |
| z | 4.42313 | -4.82086 | -0.39774 |
| μ [Debye] | 2.69068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11569294 | Eh |
| Final Single Point Energy | -2190.13936316 | |
| CPCM Dielectric | -0.03487744 | Eh |
| Nuclear Repulsion | 2825.64804814 | Eh |
| Dispersion correction | -0.023670220 | Eh |
Report data
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