GENERAL INFO
| Title: | carfentrazone-ethyl_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364513 |
| 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 | 1.787087 |
| Cl2 | C18 | 1.727120 |
| F3 | C20 | 1.331344 |
| F4 | C22 | 1.350628 |
| F5 | C22 | 1.351078 |
| O6 | C24 | 1.310871 |
| O6 | C25 | 1.439335 |
| O7 | C17 | 1.211280 |
| O8 | C24 | 1.205903 |
| N9 | C17 | 1.363046 |
| N9 | C14 | 1.402007 |
| N9 | N11 | 1.365476 |
| N10 | C17 | 1.389253 |
| N10 | C22 | 1.415552 |
| N10 | C19 | 1.383494 |
| N11 | C19 | 1.282239 |
| C12 | C15 | 1.391123 |
| C12 | C18 | 1.394157 |
| C12 | C13 | 1.503628 |
| C13 | C16 | 1.533790 |
| C13 | H27 | 1.092276 |
| C13 | H28 | 1.089359 |
| C14 | C20 | 1.386066 |
| C14 | C15 | 1.384898 |
| C15 | H29 | 1.083603 |
| C16 | C24 | 1.516737 |
| C16 | H30 | 1.089270 |
| C18 | C21 | 1.387099 |
| C19 | C23 | 1.477807 |
| C20 | C21 | 1.377000 |
| C21 | H31 | 1.081960 |
| C22 | H32 | 1.088403 |
| C23 | H34 | 1.089588 |
| C23 | H35 | 1.087433 |
| C23 | H33 | 1.089636 |
| C25 | C26 | 1.507177 |
| C25 | H36 | 1.091767 |
| C25 | H37 | 1.092005 |
| C26 | H38 | 1.089909 |
| C26 | H39 | 1.090193 |
| C26 | H40 | 1.089766 |
Solvation input
| CPCM Dielectric | -0.03383598Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11463266 | Eh |
| Nuclear Repulsion | 2865.32332969 | Eh |
| Electronic Energy | -5055.43796235 | Eh |
| One Electron Energy | -8712.75632053 | Eh |
| Two Electron Energy | 3657.31835818 | Eh |
| Potential Energy | -4374.02996222 | Eh |
| Kinetic Energy | 2183.91532956 | Eh |
| Virial Ratio | 2.00283862 | |
| Dispersion correction | -0.024426035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.94614 | -2.85184 | 1.09431 |
| y | 12.05750 | -12.16619 | -0.10869 |
| z | 11.35623 | -10.16161 | 1.19463 |
| μ [Debye] | 4.12715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11463266 | Eh |
| Final Single Point Energy | -2190.13905869 | |
| CPCM Dielectric | -0.03383598 | Eh |
| Nuclear Repulsion | 2865.32332969 | Eh |
| Dispersion correction | -0.024426035 | Eh |
Report data
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