GENERAL INFO
| Title: | carfentrazone-ethyl_CONF198_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364407 |
| 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 | 1.803706 |
| Cl2 | C18 | 1.729657 |
| F3 | C20 | 1.332125 |
| F4 | C22 | 1.350193 |
| F5 | C22 | 1.349657 |
| O6 | C24 | 1.313619 |
| O6 | C25 | 1.444664 |
| O7 | C17 | 1.214076 |
| O8 | C24 | 1.206221 |
| N9 | C17 | 1.361664 |
| N9 | C14 | 1.401269 |
| N9 | N11 | 1.366629 |
| N10 | C19 | 1.382809 |
| N10 | C22 | 1.417610 |
| N10 | C17 | 1.385209 |
| N11 | C19 | 1.283506 |
| C12 | C18 | 1.394531 |
| C12 | C13 | 1.504058 |
| C12 | C15 | 1.389522 |
| C13 | C16 | 1.520462 |
| C13 | H28 | 1.089611 |
| C13 | H27 | 1.090264 |
| C14 | C20 | 1.385692 |
| C14 | C15 | 1.386128 |
| C15 | H29 | 1.081931 |
| C16 | C24 | 1.517546 |
| C16 | H30 | 1.088380 |
| C18 | C21 | 1.384713 |
| C19 | C23 | 1.476572 |
| C20 | C21 | 1.377874 |
| C21 | H31 | 1.081694 |
| C22 | H32 | 1.087977 |
| C23 | H35 | 1.089334 |
| C23 | H33 | 1.086737 |
| C23 | H34 | 1.089401 |
| C25 | C26 | 1.505359 |
| C25 | H37 | 1.091171 |
| C25 | H36 | 1.091089 |
| C26 | H40 | 1.089777 |
| C26 | H39 | 1.089800 |
| C26 | H38 | 1.089759 |
Solvation input
| CPCM Dielectric | -0.03803556Eh |
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 | -2190.10938507 | Eh |
| Nuclear Repulsion | 2748.51377967 | Eh |
| Electronic Energy | -4938.62316474 | Eh |
| One Electron Energy | -8479.19056648 | Eh |
| Two Electron Energy | 3540.56740174 | Eh |
| Potential Energy | -4374.01173849 | Eh |
| Kinetic Energy | 2183.90235342 | Eh |
| Virial Ratio | 2.00284217 | |
| Dispersion correction | -0.020679045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.12570 | 3.83699 | 0.71129 |
| y | 18.04375 | -17.78762 | 0.25612 |
| z | -0.91155 | 0.82623 | -0.08531 |
| μ [Debye] | 1.93379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10938507 | Eh |
| Final Single Point Energy | -2190.13006411 | |
| CPCM Dielectric | -0.03803556 | Eh |
| Nuclear Repulsion | 2748.51377967 | Eh |
| Dispersion correction | -0.020679045 | Eh |
Report data
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