GENERAL INFO
| Title: | carfentrazone-ethyl_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364445 |
| 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 | 1.795707 |
| Cl2 | C18 | 1.731230 |
| F3 | C20 | 1.331574 |
| F4 | C22 | 1.349679 |
| F5 | C22 | 1.350747 |
| O6 | C24 | 1.312035 |
| O6 | C25 | 1.438800 |
| O7 | C17 | 1.211142 |
| O8 | C24 | 1.204297 |
| N9 | C14 | 1.401209 |
| N9 | N11 | 1.365118 |
| N9 | C17 | 1.361742 |
| N10 | C19 | 1.383367 |
| N10 | C22 | 1.415569 |
| N10 | C17 | 1.387512 |
| N11 | C19 | 1.283052 |
| C12 | C18 | 1.394745 |
| C12 | C13 | 1.501382 |
| C12 | C15 | 1.390186 |
| C13 | C16 | 1.532655 |
| C13 | H28 | 1.090573 |
| C13 | H27 | 1.091090 |
| C14 | C15 | 1.386001 |
| C14 | C20 | 1.385689 |
| C15 | H29 | 1.082021 |
| C16 | C24 | 1.517317 |
| C16 | H30 | 1.088580 |
| C18 | C21 | 1.384506 |
| C19 | C23 | 1.478034 |
| C20 | C21 | 1.376989 |
| C21 | H31 | 1.081916 |
| C22 | H32 | 1.088504 |
| C23 | H34 | 1.089548 |
| C23 | H33 | 1.087420 |
| C23 | H35 | 1.089673 |
| C25 | C26 | 1.506833 |
| C25 | H36 | 1.091886 |
| C25 | H37 | 1.091819 |
| C26 | H39 | 1.090386 |
| C26 | H40 | 1.090019 |
| C26 | H38 | 1.090827 |
Solvation input
| CPCM Dielectric | -0.03381255Eh |
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 | -2190.11520948 | Eh |
| Nuclear Repulsion | 2842.49291460 | Eh |
| Electronic Energy | -5032.60812408 | Eh |
| One Electron Energy | -8667.52127444 | Eh |
| Two Electron Energy | 3634.91315036 | Eh |
| Potential Energy | -4374.04388942 | Eh |
| Kinetic Energy | 2183.92867994 | Eh |
| Virial Ratio | 2.00283275 | |
| Dispersion correction | -0.023870956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.30364 | 9.22814 | 0.92451 |
| y | 4.72230 | -5.38629 | -0.66399 |
| z | 0.02866 | -1.00052 | -0.97186 |
| μ [Debye] | 3.80431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11520948 | Eh |
| Final Single Point Energy | -2190.13908044 | |
| CPCM Dielectric | -0.03381255 | Eh |
| Nuclear Repulsion | 2842.4929146 | Eh |
| Dispersion correction | -0.023870956 | Eh |
Report data
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