GENERAL INFO
| Title: | carfentrazone-ethyl_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364495 |
| 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 | 1.798926 |
| Cl2 | C18 | 1.728881 |
| F3 | C20 | 1.331192 |
| F4 | C22 | 1.350926 |
| F5 | C22 | 1.350531 |
| O6 | C25 | 1.439650 |
| O6 | C24 | 1.316536 |
| O7 | C17 | 1.209707 |
| O8 | C24 | 1.203138 |
| N9 | N11 | 1.366540 |
| N9 | C14 | 1.401076 |
| N9 | C17 | 1.365560 |
| N10 | C17 | 1.388589 |
| N10 | C22 | 1.414775 |
| N10 | C19 | 1.382314 |
| N11 | C19 | 1.282632 |
| C12 | C18 | 1.394072 |
| C12 | C15 | 1.389015 |
| C12 | C13 | 1.504242 |
| C13 | H28 | 1.089594 |
| C13 | H27 | 1.090141 |
| C13 | C16 | 1.525302 |
| C14 | C20 | 1.386530 |
| C14 | C15 | 1.386494 |
| C15 | H29 | 1.081853 |
| C16 | C24 | 1.517752 |
| C16 | H30 | 1.088867 |
| C18 | C21 | 1.384913 |
| C19 | C23 | 1.477775 |
| C20 | C21 | 1.378490 |
| C21 | H31 | 1.082039 |
| C22 | H32 | 1.088266 |
| C23 | H35 | 1.089704 |
| C23 | H33 | 1.087384 |
| C23 | H34 | 1.089337 |
| C25 | C26 | 1.506937 |
| C25 | H36 | 1.091781 |
| C25 | H37 | 1.091365 |
| C26 | H38 | 1.091148 |
| C26 | H40 | 1.090150 |
| C26 | H39 | 1.090242 |
Solvation input
| CPCM Dielectric | -0.03407593Eh |
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 | -2190.11751646 | Eh |
| Nuclear Repulsion | 2806.05801826 | Eh |
| Electronic Energy | -4996.17553472 | Eh |
| One Electron Energy | -8593.40942663 | Eh |
| Two Electron Energy | 3597.23389191 | Eh |
| Potential Energy | -4374.02727049 | Eh |
| Kinetic Energy | 2183.90975402 | Eh |
| Virial Ratio | 2.00284250 | |
| Dispersion correction | -0.022967660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79468 | -2.39656 | 1.39812 |
| y | 20.90418 | -19.90783 | 0.99635 |
| z | -10.25259 | 8.25607 | -1.99652 |
| μ [Debye] | 6.69297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11751646 | Eh |
| Final Single Point Energy | -2190.14048412 | |
| CPCM Dielectric | -0.03407593 | Eh |
| Nuclear Repulsion | 2806.05801826 | Eh |
| Dispersion correction | -0.022967660 | Eh |
Report data
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