GENERAL INFO
| Title: | carfentrazone-ethyl_CONF226_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364396 |
| 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 | 1.796353 |
| Cl2 | C18 | 1.728637 |
| F3 | C20 | 1.331990 |
| F4 | C22 | 1.349678 |
| F5 | C22 | 1.350551 |
| O6 | C24 | 1.314684 |
| O6 | C25 | 1.442223 |
| O7 | C17 | 1.213477 |
| O8 | C24 | 1.205989 |
| N9 | N11 | 1.367355 |
| N9 | C14 | 1.401508 |
| N9 | C17 | 1.362503 |
| N10 | C17 | 1.386901 |
| N10 | C19 | 1.382484 |
| N10 | C22 | 1.416889 |
| N11 | C19 | 1.282922 |
| C12 | C15 | 1.389346 |
| C12 | C18 | 1.393794 |
| C12 | C13 | 1.504353 |
| C13 | H28 | 1.089460 |
| C13 | C16 | 1.527434 |
| C13 | H27 | 1.090639 |
| C14 | C15 | 1.386763 |
| C14 | C20 | 1.386307 |
| C15 | H29 | 1.082046 |
| C16 | H30 | 1.088394 |
| C16 | C24 | 1.515777 |
| C18 | C21 | 1.384487 |
| C19 | C23 | 1.476571 |
| C20 | C21 | 1.378547 |
| C21 | H31 | 1.081731 |
| C22 | H32 | 1.088060 |
| C23 | H34 | 1.089197 |
| C23 | H35 | 1.089422 |
| C23 | H33 | 1.086666 |
| C25 | C26 | 1.509540 |
| C25 | H36 | 1.090765 |
| C25 | H37 | 1.087937 |
| C26 | H39 | 1.090045 |
| C26 | H38 | 1.089252 |
| C26 | H40 | 1.089746 |
Solvation input
| CPCM Dielectric | -0.04089430Eh |
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 | -2190.10701432 | Eh |
| Nuclear Repulsion | 2781.99204233 | Eh |
| Electronic Energy | -4972.09905665 | Eh |
| One Electron Energy | -8545.72478769 | Eh |
| Two Electron Energy | 3573.62573103 | Eh |
| Potential Energy | -4374.01132959 | Eh |
| Kinetic Energy | 2183.90431527 | Eh |
| Virial Ratio | 2.00284019 | |
| Dispersion correction | -0.022171462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.25810 | 1.74155 | 1.48345 |
| y | 21.01930 | -20.26257 | 0.75672 |
| z | -6.83331 | 4.70910 | -2.12421 |
| μ [Debye] | 6.86075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10701432 | Eh |
| Final Single Point Energy | -2190.12918578 | |
| CPCM Dielectric | -0.0408943 | Eh |
| Nuclear Repulsion | 2781.99204233 | Eh |
| Dispersion correction | -0.022171462 | Eh |
Report data
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