GENERAL INFO
| Title: | carfentrazone-ethyl_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364439 |
| 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 | 1.796232 |
| Cl2 | C18 | 1.728710 |
| F3 | C20 | 1.332114 |
| F4 | C22 | 1.350780 |
| F5 | C22 | 1.348649 |
| O6 | C24 | 1.315035 |
| O6 | C25 | 1.444278 |
| O7 | C17 | 1.214022 |
| O8 | C24 | 1.206116 |
| N9 | C14 | 1.401667 |
| N9 | N11 | 1.366932 |
| N9 | C17 | 1.361844 |
| N10 | C17 | 1.385267 |
| N10 | C19 | 1.383599 |
| N10 | C22 | 1.417503 |
| N11 | C19 | 1.283479 |
| C12 | C18 | 1.394148 |
| C12 | C15 | 1.388290 |
| C12 | C13 | 1.503317 |
| C13 | H27 | 1.090213 |
| C13 | C16 | 1.528339 |
| C13 | H28 | 1.089621 |
| C14 | C15 | 1.385167 |
| C14 | C20 | 1.385335 |
| C15 | H29 | 1.081732 |
| C16 | C24 | 1.517729 |
| C16 | H30 | 1.088653 |
| C18 | C21 | 1.385020 |
| C19 | C23 | 1.476681 |
| C20 | C21 | 1.378765 |
| C21 | H31 | 1.081774 |
| C22 | H32 | 1.087860 |
| C23 | H33 | 1.089111 |
| C23 | H34 | 1.086835 |
| C23 | H35 | 1.089535 |
| C25 | H37 | 1.090218 |
| C25 | H36 | 1.087907 |
| C25 | C26 | 1.511238 |
| C26 | H38 | 1.089694 |
| C26 | H40 | 1.090576 |
| C26 | H39 | 1.089886 |
Solvation input
| CPCM Dielectric | -0.04168851Eh |
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 | -2190.10806658 | Eh |
| Nuclear Repulsion | 2842.46442195 | Eh |
| Electronic Energy | -5032.57248852 | Eh |
| One Electron Energy | -8666.57936205 | Eh |
| Two Electron Energy | 3634.00687352 | Eh |
| Potential Energy | -4374.00737684 | Eh |
| Kinetic Energy | 2183.89931026 | Eh |
| Virial Ratio | 2.00284297 | |
| Dispersion correction | -0.025053290 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.70567 | -4.21712 | 1.48855 |
| y | 15.67985 | -14.91834 | 0.76151 |
| z | -8.06006 | 5.87997 | -2.18009 |
| μ [Debye] | 6.98346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10806658 | Eh |
| Final Single Point Energy | -2190.13311987 | |
| CPCM Dielectric | -0.04168851 | Eh |
| Nuclear Repulsion | 2842.46442195 | Eh |
| Dispersion correction | -0.025053290 | Eh |
Report data
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