GENERAL INFO
| Title: | carfentrazone-ethyl_CONF139_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364428 |
| 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 | 1.786700 |
| Cl2 | C18 | 1.728517 |
| F3 | C20 | 1.331486 |
| F4 | C22 | 1.348996 |
| F5 | C22 | 1.350759 |
| O6 | C25 | 1.443555 |
| O6 | C24 | 1.315862 |
| O7 | C17 | 1.213905 |
| O8 | C24 | 1.204456 |
| N9 | C14 | 1.400679 |
| N9 | C17 | 1.360860 |
| N9 | N11 | 1.366780 |
| N10 | C22 | 1.416299 |
| N10 | C17 | 1.386056 |
| N10 | C19 | 1.382545 |
| N11 | C19 | 1.283168 |
| C12 | C15 | 1.389179 |
| C12 | C18 | 1.393189 |
| C12 | C13 | 1.502518 |
| C13 | H28 | 1.090306 |
| C13 | C16 | 1.532713 |
| C13 | H27 | 1.089634 |
| C14 | C15 | 1.385378 |
| C14 | C20 | 1.386198 |
| C15 | H29 | 1.082800 |
| C16 | H30 | 1.088993 |
| C16 | C24 | 1.517747 |
| C18 | C21 | 1.385150 |
| C19 | C23 | 1.477358 |
| C20 | C21 | 1.377880 |
| C21 | H31 | 1.081740 |
| C22 | H32 | 1.087745 |
| C23 | H34 | 1.086797 |
| C23 | H33 | 1.089359 |
| C23 | H35 | 1.089270 |
| C25 | C26 | 1.509411 |
| C25 | H36 | 1.088056 |
| C25 | H37 | 1.090387 |
| C26 | H38 | 1.090307 |
| C26 | H40 | 1.089714 |
| C26 | H39 | 1.088730 |
Solvation input
| CPCM Dielectric | -0.03962927Eh |
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 | -2190.10687085 | Eh |
| Nuclear Repulsion | 2800.54305535 | Eh |
| Electronic Energy | -4990.64992619 | Eh |
| One Electron Energy | -8582.74885717 | Eh |
| Two Electron Energy | 3592.09893098 | Eh |
| Potential Energy | -4374.02866289 | Eh |
| Kinetic Energy | 2183.92179205 | Eh |
| Virial Ratio | 2.00283210 | |
| Dispersion correction | -0.023127517 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.39899 | 2.36523 | 0.96625 |
| y | 21.27072 | -20.63552 | 0.63520 |
| z | 8.84156 | -7.60386 | 1.23770 |
| μ [Debye] | 4.30534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10687085 | Eh |
| Final Single Point Energy | -2190.12999836 | |
| CPCM Dielectric | -0.03962927 | Eh |
| Nuclear Repulsion | 2800.54305535 | Eh |
| Dispersion correction | -0.023127517 | Eh |
Report data
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