GENERAL INFO
| Title: | carfentrazone-ethyl_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364455 |
| 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 | 1.790548 |
| Cl2 | C18 | 1.729357 |
| F3 | C20 | 1.331118 |
| F4 | C22 | 1.350397 |
| F5 | C22 | 1.351063 |
| O6 | C25 | 1.441982 |
| O6 | C24 | 1.316936 |
| O7 | C17 | 1.211569 |
| O8 | C24 | 1.202820 |
| N9 | C17 | 1.363320 |
| N9 | C14 | 1.400148 |
| N9 | N11 | 1.366475 |
| N10 | C22 | 1.415213 |
| N10 | C19 | 1.383466 |
| N10 | C17 | 1.387499 |
| N11 | C19 | 1.281995 |
| C12 | C15 | 1.389899 |
| C12 | C13 | 1.503408 |
| C12 | C18 | 1.393084 |
| C13 | C16 | 1.528644 |
| C13 | H27 | 1.090563 |
| C13 | H28 | 1.090243 |
| C14 | C20 | 1.387291 |
| C14 | C15 | 1.386182 |
| C15 | H29 | 1.082191 |
| C16 | C24 | 1.519244 |
| C16 | H30 | 1.088433 |
| C18 | C21 | 1.385088 |
| C19 | C23 | 1.478163 |
| C20 | C21 | 1.377730 |
| C21 | H31 | 1.082118 |
| C22 | H32 | 1.088776 |
| C23 | H35 | 1.089580 |
| C23 | H34 | 1.087355 |
| C23 | H33 | 1.089400 |
| C25 | C26 | 1.510624 |
| C25 | H36 | 1.090728 |
| C25 | H37 | 1.088588 |
| C26 | H40 | 1.090154 |
| C26 | H39 | 1.090955 |
| C26 | H38 | 1.089230 |
Solvation input
| CPCM Dielectric | -0.03267550Eh |
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 | -2190.11735537 | Eh |
| Nuclear Repulsion | 2820.41524250 | Eh |
| Electronic Energy | -5010.53259788 | Eh |
| One Electron Energy | -8622.51713124 | Eh |
| Two Electron Energy | 3611.98453337 | Eh |
| Potential Energy | -4374.02792784 | Eh |
| Kinetic Energy | 2183.91057247 | Eh |
| Virial Ratio | 2.00284205 | |
| Dispersion correction | -0.024401384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.21867 | -3.03670 | 1.18197 |
| y | 7.70205 | -8.47567 | -0.77362 |
| z | 15.58312 | -13.81680 | 1.76632 |
| μ [Debye] | 5.74886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11735537 | Eh |
| Final Single Point Energy | -2190.14175676 | |
| CPCM Dielectric | -0.0326755 | Eh |
| Nuclear Repulsion | 2820.4152425 | Eh |
| Dispersion correction | -0.024401384 | Eh |
Report data
This HTML file
