GENERAL INFO
| Title: | carfentrazone-ethyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364450 |
| 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 | 1.795159 |
| Cl2 | C18 | 1.729320 |
| F3 | C20 | 1.330811 |
| F4 | C22 | 1.352450 |
| F5 | C22 | 1.348847 |
| O6 | C25 | 1.441235 |
| O6 | C24 | 1.314805 |
| O7 | C17 | 1.212084 |
| O8 | C24 | 1.204024 |
| N9 | C17 | 1.363221 |
| N9 | N11 | 1.366622 |
| N9 | C14 | 1.401124 |
| N10 | C17 | 1.387090 |
| N10 | C22 | 1.415970 |
| N10 | C19 | 1.383400 |
| N11 | C19 | 1.281863 |
| C12 | C18 | 1.392921 |
| C12 | C13 | 1.503599 |
| C12 | C15 | 1.390489 |
| C13 | H28 | 1.089732 |
| C13 | C16 | 1.528749 |
| C13 | H27 | 1.090997 |
| C14 | C20 | 1.387815 |
| C14 | C15 | 1.386810 |
| C15 | H29 | 1.081994 |
| C16 | H30 | 1.088058 |
| C16 | C24 | 1.516464 |
| C18 | C21 | 1.384825 |
| C19 | C23 | 1.478184 |
| C20 | C21 | 1.377494 |
| C21 | H31 | 1.081970 |
| C22 | H32 | 1.088592 |
| C23 | H34 | 1.089694 |
| C23 | H35 | 1.087343 |
| C23 | H33 | 1.089498 |
| C25 | H37 | 1.088143 |
| C25 | H36 | 1.090062 |
| C25 | C26 | 1.510006 |
| C26 | H40 | 1.090820 |
| C26 | H39 | 1.089825 |
| C26 | H38 | 1.090269 |
Solvation input
| CPCM Dielectric | -0.03095662Eh |
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 | -2190.11725911 | Eh |
| Nuclear Repulsion | 2790.19671450 | Eh |
| Electronic Energy | -4980.31397361 | Eh |
| One Electron Energy | -8562.74230194 | Eh |
| Two Electron Energy | 3582.42832833 | Eh |
| Potential Energy | -4374.02647919 | Eh |
| Kinetic Energy | 2183.90922009 | Eh |
| Virial Ratio | 2.00284263 | |
| Dispersion correction | -0.022681405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.22596 | -0.35995 | 1.86601 |
| y | 14.53374 | -14.68193 | -0.14819 |
| z | 0.88739 | -1.82904 | -0.94165 |
| μ [Debye] | 5.32606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11725911 | Eh |
| Final Single Point Energy | -2190.13994051 | |
| CPCM Dielectric | -0.03095662 | Eh |
| Nuclear Repulsion | 2790.1967145 | Eh |
| Dispersion correction | -0.022681405 | Eh |
Report data
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