GENERAL INFO
| Title: | carfentrazone-ethyl_CONF228_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364395 |
| 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 | 1.784319 |
| Cl2 | C18 | 1.730034 |
| F3 | C20 | 1.332177 |
| F4 | C22 | 1.349610 |
| F5 | C22 | 1.349773 |
| O6 | C25 | 1.441785 |
| O6 | C24 | 1.316745 |
| O7 | C17 | 1.213933 |
| O8 | C24 | 1.203331 |
| N9 | C17 | 1.361507 |
| N9 | N11 | 1.366866 |
| N9 | C14 | 1.401496 |
| N10 | C22 | 1.417306 |
| N10 | C17 | 1.386232 |
| N10 | C19 | 1.383299 |
| N11 | C19 | 1.283202 |
| C12 | C18 | 1.392726 |
| C12 | C13 | 1.503445 |
| C12 | C15 | 1.389082 |
| C13 | H28 | 1.089170 |
| C13 | H27 | 1.090044 |
| C13 | C16 | 1.534884 |
| C14 | C15 | 1.385505 |
| C14 | C20 | 1.387255 |
| C15 | H29 | 1.082938 |
| C16 | H30 | 1.089945 |
| C16 | C24 | 1.517043 |
| C18 | C21 | 1.384957 |
| C19 | C23 | 1.476896 |
| C20 | C21 | 1.376811 |
| C21 | H31 | 1.081618 |
| C22 | H32 | 1.087815 |
| C23 | H34 | 1.089320 |
| C23 | H35 | 1.086890 |
| C23 | H33 | 1.089321 |
| C25 | H37 | 1.091128 |
| C25 | C26 | 1.506532 |
| C25 | H36 | 1.091487 |
| C26 | H39 | 1.089928 |
| C26 | H40 | 1.090901 |
| C26 | H38 | 1.089438 |
Solvation input
| CPCM Dielectric | -0.04408625Eh |
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 | -2190.10732163 | Eh |
| Nuclear Repulsion | 2803.47287900 | Eh |
| Electronic Energy | -4993.58020063 | Eh |
| One Electron Energy | -8588.66269001 | Eh |
| Two Electron Energy | 3595.08248938 | Eh |
| Potential Energy | -4374.01858159 | Eh |
| Kinetic Energy | 2183.91125995 | Eh |
| Virial Ratio | 2.00283714 | |
| Dispersion correction | -0.023604860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.95457 | 3.38667 | 2.43210 |
| y | 7.34244 | -7.75541 | -0.41297 |
| z | 0.24217 | 0.26099 | 0.50316 |
| μ [Debye] | 6.39949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10732163 | Eh |
| Final Single Point Energy | -2190.13092649 | |
| CPCM Dielectric | -0.04408625 | Eh |
| Nuclear Repulsion | 2803.472879 | Eh |
| Dispersion correction | -0.023604860 | Eh |
Report data
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