GENERAL INFO
| Title: | carfentrazone-ethyl_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364440 |
| 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 | 1.785950 |
| Cl2 | C18 | 1.727555 |
| F3 | C20 | 1.331956 |
| F4 | C22 | 1.348813 |
| F5 | C22 | 1.351741 |
| O6 | C25 | 1.444218 |
| O6 | C24 | 1.309658 |
| O7 | C17 | 1.214122 |
| O8 | C24 | 1.208772 |
| N9 | N11 | 1.367083 |
| N9 | C14 | 1.402654 |
| N9 | C17 | 1.362347 |
| N10 | C22 | 1.417579 |
| N10 | C17 | 1.386337 |
| N10 | C19 | 1.383570 |
| N11 | C19 | 1.283220 |
| C12 | C15 | 1.390394 |
| C12 | C13 | 1.502353 |
| C12 | C18 | 1.394869 |
| C13 | H27 | 1.091310 |
| C13 | H28 | 1.088392 |
| C13 | C16 | 1.531314 |
| C14 | C20 | 1.385269 |
| C14 | C15 | 1.385255 |
| C15 | H29 | 1.082358 |
| C16 | C24 | 1.519179 |
| C16 | H30 | 1.090330 |
| C18 | C21 | 1.386199 |
| C19 | C23 | 1.476682 |
| C20 | C21 | 1.377168 |
| C21 | H31 | 1.081656 |
| C22 | H32 | 1.087660 |
| C23 | H33 | 1.089298 |
| C23 | H35 | 1.086719 |
| C23 | H34 | 1.089333 |
| C25 | C26 | 1.510012 |
| C25 | H37 | 1.089790 |
| C25 | H36 | 1.087857 |
| C26 | H38 | 1.090373 |
| C26 | H39 | 1.089959 |
| C26 | H40 | 1.089461 |
Solvation input
| CPCM Dielectric | -0.04058811Eh |
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 | -2190.10622956 | Eh |
| Nuclear Repulsion | 2872.64430899 | Eh |
| Electronic Energy | -5062.75053854 | Eh |
| One Electron Energy | -8727.60791839 | Eh |
| Two Electron Energy | 3664.85737985 | Eh |
| Potential Energy | -4374.01112575 | Eh |
| Kinetic Energy | 2183.90489619 | Eh |
| Virial Ratio | 2.00283956 | |
| Dispersion correction | -0.024999263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.24021 | -4.25992 | 0.98029 |
| y | 14.66145 | -14.11544 | 0.54601 |
| z | 14.93226 | -13.52753 | 1.40472 |
| μ [Debye] | 4.56982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10622956 | Eh |
| Final Single Point Energy | -2190.13122882 | |
| CPCM Dielectric | -0.04058811 | Eh |
| Nuclear Repulsion | 2872.64430899 | Eh |
| Dispersion correction | -0.024999263 | Eh |
Report data
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