GENERAL INFO
| Title: | carfentrazone-ethyl_CONF198_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364494 |
| 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 | 1.802583 |
| Cl2 | C18 | 1.730015 |
| F3 | C20 | 1.331652 |
| F4 | C22 | 1.350896 |
| F5 | C22 | 1.350046 |
| O6 | C24 | 1.313963 |
| O6 | C25 | 1.442113 |
| O7 | C17 | 1.210613 |
| O8 | C24 | 1.204167 |
| N9 | C17 | 1.363460 |
| N9 | C14 | 1.400410 |
| N9 | N11 | 1.365294 |
| N10 | C19 | 1.382841 |
| N10 | C22 | 1.414788 |
| N10 | C17 | 1.387443 |
| N11 | C19 | 1.282722 |
| C12 | C18 | 1.394829 |
| C12 | C13 | 1.504322 |
| C12 | C15 | 1.389662 |
| C13 | C16 | 1.520997 |
| C13 | H28 | 1.089807 |
| C13 | H27 | 1.090577 |
| C14 | C20 | 1.385824 |
| C14 | C15 | 1.386501 |
| C15 | H29 | 1.082308 |
| C16 | C24 | 1.518241 |
| C16 | H30 | 1.088632 |
| C18 | C21 | 1.384933 |
| C19 | C23 | 1.477961 |
| C20 | C21 | 1.378048 |
| C21 | H31 | 1.081909 |
| C22 | H32 | 1.088637 |
| C23 | H35 | 1.089501 |
| C23 | H33 | 1.087284 |
| C23 | H34 | 1.089624 |
| C25 | C26 | 1.505792 |
| C25 | H37 | 1.091792 |
| C25 | H36 | 1.091689 |
| C26 | H40 | 1.090122 |
| C26 | H39 | 1.090159 |
| C26 | H38 | 1.090192 |
Solvation input
| CPCM Dielectric | -0.03153759Eh |
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 | -2190.11958789 | Eh |
| Nuclear Repulsion | 2748.20196659 | Eh |
| Electronic Energy | -4938.32155448 | Eh |
| One Electron Energy | -8478.49665322 | Eh |
| Two Electron Energy | 3540.17509874 | Eh |
| Potential Energy | -4374.03118758 | Eh |
| Kinetic Energy | 2183.91159969 | Eh |
| Virial Ratio | 2.00284260 | |
| Dispersion correction | -0.020670063 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.20991 | 3.90011 | 0.69020 |
| y | 18.16743 | -17.88132 | 0.28611 |
| z | -1.00888 | 0.94893 | -0.05996 |
| μ [Debye] | 1.90521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11958789 | Eh |
| Final Single Point Energy | -2190.14025795 | |
| CPCM Dielectric | -0.03153759 | Eh |
| Nuclear Repulsion | 2748.20196659 | Eh |
| Dispersion correction | -0.020670063 | Eh |
Report data
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