GENERAL INFO
| Title: | carfentrazone-ethyl_CONF138_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364429 |
| 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 | 1.786911 |
| Cl2 | C18 | 1.728377 |
| F3 | C20 | 1.331515 |
| F4 | C22 | 1.349249 |
| F5 | C22 | 1.350997 |
| O6 | C25 | 1.443184 |
| O6 | C24 | 1.316063 |
| O7 | C17 | 1.213758 |
| O8 | C24 | 1.204380 |
| N9 | C14 | 1.400804 |
| N9 | C17 | 1.360828 |
| N9 | N11 | 1.366878 |
| N10 | C22 | 1.415865 |
| N10 | C17 | 1.386153 |
| N10 | C19 | 1.382664 |
| N11 | C19 | 1.282800 |
| C12 | C15 | 1.388768 |
| C12 | C18 | 1.393292 |
| C12 | C13 | 1.502483 |
| C13 | H28 | 1.090165 |
| C13 | C16 | 1.531761 |
| C13 | H27 | 1.089551 |
| C14 | C15 | 1.385386 |
| C14 | C20 | 1.385866 |
| C15 | H29 | 1.082686 |
| C16 | H30 | 1.088877 |
| C16 | C24 | 1.517763 |
| C18 | C21 | 1.384881 |
| C19 | C23 | 1.477166 |
| C20 | C21 | 1.377719 |
| C21 | H31 | 1.081574 |
| C22 | H32 | 1.087512 |
| C23 | H34 | 1.086454 |
| C23 | H33 | 1.089335 |
| C23 | H35 | 1.089009 |
| C25 | C26 | 1.508941 |
| C25 | H36 | 1.087852 |
| C25 | H37 | 1.090101 |
| C26 | H40 | 1.089804 |
| C26 | H39 | 1.089324 |
| C26 | H38 | 1.088328 |
Solvation input
| CPCM Dielectric | -0.03965860Eh |
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 | -2190.10716245 | Eh |
| Nuclear Repulsion | 2796.77585452 | Eh |
| Electronic Energy | -4986.88301697 | Eh |
| One Electron Energy | -8575.21564045 | Eh |
| Two Electron Energy | 3588.33262349 | Eh |
| Potential Energy | -4374.03910675 | Eh |
| Kinetic Energy | 2183.93194431 | Eh |
| Virial Ratio | 2.00282757 | |
| Dispersion correction | -0.022984848 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.46290 | 2.43609 | 0.97319 |
| y | 21.55792 | -20.90134 | 0.65657 |
| z | 8.86951 | -7.61905 | 1.25046 |
| μ [Debye] | 4.35965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10716245 | Eh |
| Final Single Point Energy | -2190.13014729 | |
| CPCM Dielectric | -0.0396586 | Eh |
| Nuclear Repulsion | 2796.77585452 | Eh |
| Dispersion correction | -0.022984848 | Eh |
Report data
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