GENERAL INFO
| Title: | carfentrazone-ethyl_CONF310_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364460 |
| 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 | 1.798757 |
| Cl2 | C18 | 1.729938 |
| F3 | C20 | 1.332043 |
| F4 | C22 | 1.352867 |
| F5 | C22 | 1.348174 |
| O6 | C25 | 1.440947 |
| O6 | C24 | 1.314949 |
| O7 | C17 | 1.210995 |
| O8 | C24 | 1.203969 |
| N9 | C14 | 1.401616 |
| N9 | C17 | 1.362561 |
| N9 | N11 | 1.365353 |
| N10 | C19 | 1.384346 |
| N10 | C22 | 1.415970 |
| N10 | C17 | 1.388719 |
| N11 | C19 | 1.282057 |
| C12 | C13 | 1.499678 |
| C12 | C18 | 1.393585 |
| C12 | C15 | 1.388255 |
| C13 | H27 | 1.089702 |
| C13 | H28 | 1.092969 |
| C13 | C16 | 1.526591 |
| C14 | C20 | 1.385262 |
| C14 | C15 | 1.385408 |
| C15 | H29 | 1.082441 |
| C16 | H30 | 1.088541 |
| C16 | C24 | 1.515785 |
| C18 | C21 | 1.385773 |
| C19 | C23 | 1.478160 |
| C20 | C21 | 1.378352 |
| C21 | H31 | 1.081913 |
| C22 | H32 | 1.088245 |
| C23 | H35 | 1.089211 |
| C23 | H34 | 1.089968 |
| C23 | H33 | 1.087639 |
| C25 | C26 | 1.506636 |
| C25 | H37 | 1.091778 |
| C25 | H36 | 1.091906 |
| C26 | H39 | 1.090374 |
| C26 | H38 | 1.089929 |
| C26 | H40 | 1.090399 |
Solvation input
| CPCM Dielectric | -0.03469846Eh |
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 | -2190.11800455 | Eh |
| Nuclear Repulsion | 2706.24341546 | Eh |
| Electronic Energy | -4896.36142002 | Eh |
| One Electron Energy | -8394.58070158 | Eh |
| Two Electron Energy | 3498.21928156 | Eh |
| Potential Energy | -4374.03145352 | Eh |
| Kinetic Energy | 2183.91344897 | Eh |
| Virial Ratio | 2.00284103 | |
| Dispersion correction | -0.020449842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.48108 | 17.09015 | 0.60907 |
| y | 29.65680 | -27.75066 | 1.90614 |
| z | 5.27260 | -4.85487 | 0.41773 |
| μ [Debye] | 5.19599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11800455 | Eh |
| Final Single Point Energy | -2190.1384544 | |
| CPCM Dielectric | -0.03469846 | Eh |
| Nuclear Repulsion | 2706.24341546 | Eh |
| Dispersion correction | -0.020449842 | Eh |
Report data
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