GENERAL INFO
| Title: | carfentrazone-ethyl_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364526 |
| 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 | 1.797642 |
| Cl2 | C18 | 1.729665 |
| F3 | C20 | 1.331329 |
| F4 | C22 | 1.351410 |
| F5 | C22 | 1.348702 |
| O6 | C25 | 1.441551 |
| O6 | C24 | 1.315860 |
| O7 | C17 | 1.210472 |
| O8 | C24 | 1.203725 |
| N9 | N11 | 1.365699 |
| N9 | C14 | 1.400990 |
| N9 | C17 | 1.364511 |
| N10 | C17 | 1.387583 |
| N10 | C19 | 1.383047 |
| N10 | C22 | 1.416761 |
| N11 | C19 | 1.282874 |
| C12 | C18 | 1.394402 |
| C12 | C15 | 1.388873 |
| C12 | C13 | 1.504045 |
| C13 | H28 | 1.089914 |
| C13 | H27 | 1.090640 |
| C13 | C16 | 1.527507 |
| C14 | C20 | 1.385664 |
| C14 | C15 | 1.386371 |
| C15 | H29 | 1.082043 |
| C16 | C24 | 1.517505 |
| C16 | H30 | 1.088538 |
| C18 | C21 | 1.384626 |
| C19 | C23 | 1.478177 |
| C20 | C21 | 1.378825 |
| C21 | H31 | 1.081968 |
| C22 | H32 | 1.088427 |
| C23 | H35 | 1.089623 |
| C23 | H33 | 1.089605 |
| C23 | H34 | 1.087407 |
| C25 | H37 | 1.090783 |
| C25 | C26 | 1.510810 |
| C25 | H36 | 1.088581 |
| C26 | H38 | 1.089497 |
| C26 | H40 | 1.091018 |
| C26 | H39 | 1.090071 |
Solvation input
| CPCM Dielectric | -0.03406747Eh |
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 | -2190.11715513 | Eh |
| Nuclear Repulsion | 2823.10744854 | Eh |
| Electronic Energy | -5013.22460367 | Eh |
| One Electron Energy | -8627.86589151 | Eh |
| Two Electron Energy | 3614.64128784 | Eh |
| Potential Energy | -4374.01711524 | Eh |
| Kinetic Energy | 2183.89996011 | Eh |
| Virial Ratio | 2.00284683 | |
| Dispersion correction | -0.024182874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.95008 | -3.49630 | 1.45378 |
| y | 16.84301 | -16.11926 | 0.72375 |
| z | -8.02761 | 6.02152 | -2.00609 |
| μ [Debye] | 6.56044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11715513 | Eh |
| Final Single Point Energy | -2190.141338 | |
| CPCM Dielectric | -0.03406747 | Eh |
| Nuclear Repulsion | 2823.10744854 | Eh |
| Dispersion correction | -0.024182874 | Eh |
Report data
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