GENERAL INFO
| Title: | carfentrazone-ethyl_CONF145_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364426 |
| 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 | 1.787707 |
| Cl2 | C18 | 1.730685 |
| F3 | C20 | 1.332520 |
| F4 | C22 | 1.349083 |
| F5 | C22 | 1.350561 |
| O6 | C24 | 1.317563 |
| O6 | C25 | 1.442506 |
| O7 | C17 | 1.214280 |
| O8 | C24 | 1.204047 |
| N9 | N11 | 1.366924 |
| N9 | C17 | 1.360516 |
| N9 | C14 | 1.401546 |
| N10 | C17 | 1.386718 |
| N10 | C22 | 1.416611 |
| N10 | C19 | 1.383013 |
| N11 | C19 | 1.283365 |
| C12 | C18 | 1.394064 |
| C12 | C13 | 1.500437 |
| C12 | C15 | 1.390162 |
| C13 | H28 | 1.090075 |
| C13 | H27 | 1.090819 |
| C13 | C16 | 1.533387 |
| C14 | C20 | 1.386195 |
| C14 | C15 | 1.385847 |
| C15 | H29 | 1.081716 |
| C16 | H30 | 1.089003 |
| C16 | C24 | 1.517253 |
| C18 | C21 | 1.385335 |
| C19 | C23 | 1.476171 |
| C20 | C21 | 1.377280 |
| C21 | H31 | 1.081555 |
| C22 | H32 | 1.087933 |
| C23 | H35 | 1.088845 |
| C23 | H34 | 1.086902 |
| C23 | H33 | 1.089705 |
| C25 | H37 | 1.090148 |
| C25 | H36 | 1.087944 |
| C25 | C26 | 1.509897 |
| C26 | H38 | 1.089345 |
| C26 | H39 | 1.089745 |
| C26 | H40 | 1.090225 |
Solvation input
| CPCM Dielectric | -0.04437092Eh |
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 | -2190.10669654 | Eh |
| Nuclear Repulsion | 2776.30878166 | Eh |
| Electronic Energy | -4966.41547820 | Eh |
| One Electron Energy | -8536.15191604 | Eh |
| Two Electron Energy | 3569.73643783 | Eh |
| Potential Energy | -4374.02264229 | Eh |
| Kinetic Energy | 2183.91594574 | Eh |
| Virial Ratio | 2.00283470 | |
| Dispersion correction | -0.022095400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.58106 | 23.23677 | -1.34429 |
| y | 15.60816 | -14.78099 | 0.82717 |
| z | 1.81977 | -3.08082 | -1.26106 |
| μ [Debye] | 5.13518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10669654 | Eh |
| Final Single Point Energy | -2190.12879194 | |
| CPCM Dielectric | -0.04437092 | Eh |
| Nuclear Repulsion | 2776.30878166 | Eh |
| Dispersion correction | -0.022095400 | Eh |
Report data
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