GENERAL INFO
| Title: | carfentrazone-ethyl_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364454 |
| 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 | 1.795585 |
| Cl2 | C18 | 1.729200 |
| F3 | C20 | 1.330931 |
| F4 | C22 | 1.349777 |
| F5 | C22 | 1.351284 |
| O6 | C24 | 1.315397 |
| O6 | C25 | 1.442242 |
| O7 | C17 | 1.210673 |
| O8 | C24 | 1.203365 |
| N9 | C17 | 1.363011 |
| N9 | C14 | 1.400070 |
| N9 | N11 | 1.365130 |
| N10 | C17 | 1.387843 |
| N10 | C22 | 1.414179 |
| N10 | C19 | 1.382486 |
| N11 | C19 | 1.282404 |
| C12 | C18 | 1.394581 |
| C12 | C15 | 1.389314 |
| C12 | C13 | 1.503959 |
| C13 | C16 | 1.524953 |
| C13 | H28 | 1.090212 |
| C13 | H27 | 1.090482 |
| C14 | C20 | 1.385618 |
| C14 | C15 | 1.386226 |
| C15 | H29 | 1.082558 |
| C16 | C24 | 1.519244 |
| C16 | H30 | 1.088401 |
| C18 | C21 | 1.384797 |
| C19 | C23 | 1.478610 |
| C20 | C21 | 1.378173 |
| C21 | H31 | 1.081905 |
| C22 | H32 | 1.088624 |
| C23 | H35 | 1.089482 |
| C23 | H34 | 1.087401 |
| C23 | H33 | 1.089711 |
| C25 | H36 | 1.090721 |
| C25 | C26 | 1.509970 |
| C25 | H37 | 1.088410 |
| C26 | H39 | 1.090465 |
| C26 | H38 | 1.090991 |
| C26 | H40 | 1.088846 |
Solvation input
| CPCM Dielectric | -0.03189458Eh |
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 | -2190.11807860 | Eh |
| Nuclear Repulsion | 2796.79765679 | Eh |
| Electronic Energy | -4986.91573538 | Eh |
| One Electron Energy | -8575.50445398 | Eh |
| Two Electron Energy | 3588.58871860 | Eh |
| Potential Energy | -4374.04063636 | Eh |
| Kinetic Energy | 2183.92255777 | Eh |
| Virial Ratio | 2.00283688 | |
| Dispersion correction | -0.023322819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00253 | 0.73075 | 0.72822 |
| y | 19.27025 | -18.46707 | 0.80319 |
| z | 8.70703 | -7.52067 | 1.18637 |
| μ [Debye] | 4.08501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1180786 | Eh |
| Final Single Point Energy | -2190.14140141 | |
| CPCM Dielectric | -0.03189458 | Eh |
| Nuclear Repulsion | 2796.79765679 | Eh |
| Dispersion correction | -0.023322819 | Eh |
Report data
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