GENERAL INFO
| Title: | carfentrazone-ethyl_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364470 |
| 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 | 1.785968 |
| Cl2 | C18 | 1.729620 |
| F3 | C20 | 1.331287 |
| F4 | C22 | 1.350844 |
| F5 | C22 | 1.350467 |
| O6 | C25 | 1.441044 |
| O6 | C24 | 1.318608 |
| O7 | C17 | 1.210626 |
| O8 | C24 | 1.200747 |
| N9 | C14 | 1.401297 |
| N9 | N11 | 1.365828 |
| N9 | C17 | 1.363426 |
| N10 | C22 | 1.416019 |
| N10 | C17 | 1.388113 |
| N10 | C19 | 1.383014 |
| N11 | C19 | 1.282438 |
| C12 | C18 | 1.392848 |
| C12 | C13 | 1.503406 |
| C12 | C15 | 1.389424 |
| C13 | H28 | 1.089909 |
| C13 | H27 | 1.090349 |
| C13 | C16 | 1.534453 |
| C14 | C15 | 1.385776 |
| C14 | C20 | 1.386674 |
| C15 | H29 | 1.083124 |
| C16 | H30 | 1.090072 |
| C16 | C24 | 1.519442 |
| C18 | C21 | 1.384859 |
| C19 | C23 | 1.478451 |
| C20 | C21 | 1.377517 |
| C21 | H31 | 1.081748 |
| C22 | H32 | 1.088469 |
| C23 | H34 | 1.089897 |
| C23 | H35 | 1.087555 |
| C23 | H33 | 1.089624 |
| C25 | C26 | 1.509939 |
| C25 | H36 | 1.088742 |
| C25 | H37 | 1.090755 |
| C26 | H38 | 1.090297 |
| C26 | H40 | 1.089544 |
| C26 | H39 | 1.090664 |
Solvation input
| CPCM Dielectric | -0.03583886Eh |
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 | -2190.11637804 | Eh |
| Nuclear Repulsion | 2764.96351013 | Eh |
| Electronic Energy | -4955.07988817 | Eh |
| One Electron Energy | -8511.79423554 | Eh |
| Two Electron Energy | 3556.71434737 | Eh |
| Potential Energy | -4374.02891798 | Eh |
| Kinetic Energy | 2183.91253994 | Eh |
| Virial Ratio | 2.00284070 | |
| Dispersion correction | -0.022159816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.59840 | 9.62652 | 2.02812 |
| y | 10.39523 | -10.63352 | -0.23829 |
| z | 1.24951 | -0.96499 | 0.28452 |
| μ [Debye] | 5.24067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11637804 | Eh |
| Final Single Point Energy | -2190.13853786 | |
| CPCM Dielectric | -0.03583886 | Eh |
| Nuclear Repulsion | 2764.96351013 | Eh |
| Dispersion correction | -0.022159816 | Eh |
Report data
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