GENERAL INFO
| Title: | carfentrazone-ethyl_CONF165_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364420 |
| 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 | 1.803443 |
| Cl2 | C18 | 1.729592 |
| F3 | C20 | 1.331942 |
| F4 | C22 | 1.350298 |
| F5 | C22 | 1.350073 |
| O6 | C25 | 1.442962 |
| O6 | C24 | 1.316303 |
| O7 | C17 | 1.214308 |
| O8 | C24 | 1.205456 |
| N9 | C14 | 1.402283 |
| N9 | C17 | 1.360509 |
| N9 | N11 | 1.366956 |
| N10 | C19 | 1.382824 |
| N10 | C22 | 1.416738 |
| N10 | C17 | 1.386273 |
| N11 | C19 | 1.283253 |
| C12 | C13 | 1.499929 |
| C12 | C18 | 1.393576 |
| C12 | C15 | 1.388836 |
| C13 | H27 | 1.089498 |
| C13 | H28 | 1.092513 |
| C13 | C16 | 1.518314 |
| C14 | C20 | 1.385615 |
| C14 | C15 | 1.385876 |
| C15 | H29 | 1.082127 |
| C16 | H30 | 1.089652 |
| C16 | C24 | 1.518199 |
| C18 | C21 | 1.385449 |
| C19 | C23 | 1.476955 |
| C20 | C21 | 1.377702 |
| C21 | H31 | 1.081700 |
| C22 | H32 | 1.088003 |
| C23 | H35 | 1.089578 |
| C23 | H34 | 1.086903 |
| C23 | H33 | 1.089020 |
| C25 | H37 | 1.090273 |
| C25 | C26 | 1.509776 |
| C25 | H36 | 1.087951 |
| C26 | H38 | 1.089756 |
| C26 | H40 | 1.089405 |
| C26 | H39 | 1.090171 |
Solvation input
| CPCM Dielectric | -0.03991857Eh |
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 | -2190.10843251 | Eh |
| Nuclear Repulsion | 2695.95097660 | Eh |
| Electronic Energy | -4886.05940911 | Eh |
| One Electron Energy | -8374.39519343 | Eh |
| Two Electron Energy | 3488.33578432 | Eh |
| Potential Energy | -4374.01413393 | Eh |
| Kinetic Energy | 2183.90570142 | Eh |
| Virial Ratio | 2.00284020 | |
| Dispersion correction | -0.020512226 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.52474 | 21.81129 | -0.71345 |
| y | 27.63047 | -26.21632 | 1.41415 |
| z | 4.39362 | -4.93239 | -0.53877 |
| μ [Debye] | 4.25257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10843251 | Eh |
| Final Single Point Energy | -2190.12894474 | |
| CPCM Dielectric | -0.03991857 | Eh |
| Nuclear Repulsion | 2695.9509766 | Eh |
| Dispersion correction | -0.020512226 | Eh |
Report data
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