GENERAL INFO
| Title: | carfentrazone-ethyl_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364435 |
| 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 | 1.784832 |
| Cl2 | C18 | 1.728460 |
| F3 | C20 | 1.331610 |
| F4 | C22 | 1.350003 |
| F5 | C22 | 1.350461 |
| O6 | C25 | 1.443645 |
| O6 | C24 | 1.316668 |
| O7 | C17 | 1.213546 |
| O8 | C24 | 1.204039 |
| N9 | C17 | 1.361418 |
| N9 | C14 | 1.401145 |
| N9 | N11 | 1.366916 |
| N10 | C17 | 1.386851 |
| N10 | C22 | 1.415946 |
| N10 | C19 | 1.383051 |
| N11 | C19 | 1.282786 |
| C12 | C18 | 1.393001 |
| C12 | C15 | 1.388634 |
| C12 | C13 | 1.502417 |
| C13 | C16 | 1.535037 |
| C13 | H28 | 1.090335 |
| C13 | H27 | 1.090133 |
| C14 | C20 | 1.386131 |
| C14 | C15 | 1.385928 |
| C15 | H29 | 1.082824 |
| C16 | C24 | 1.516632 |
| C16 | H30 | 1.089113 |
| C18 | C21 | 1.384717 |
| C19 | C23 | 1.477319 |
| C20 | C21 | 1.377791 |
| C21 | H31 | 1.081736 |
| C22 | H32 | 1.087820 |
| C23 | H35 | 1.086712 |
| C23 | H33 | 1.089375 |
| C23 | H34 | 1.089178 |
| C25 | C26 | 1.505922 |
| C25 | H37 | 1.091115 |
| C25 | H36 | 1.090808 |
| C26 | H38 | 1.089687 |
| C26 | H40 | 1.089279 |
| C26 | H39 | 1.090566 |
Solvation input
| CPCM Dielectric | -0.04085882Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.10807524 | Eh |
| Nuclear Repulsion | 2821.40088372 | Eh |
| Electronic Energy | -5011.50895896 | Eh |
| One Electron Energy | -8624.15175308 | Eh |
| Two Electron Energy | 3612.64279412 | Eh |
| Potential Energy | -4374.02347232 | Eh |
| Kinetic Energy | 2183.91539707 | Eh |
| Virial Ratio | 2.00283559 | |
| Dispersion correction | -0.024317164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.32424 | -0.15616 | 1.16808 |
| y | 16.19447 | -15.68488 | 0.50959 |
| z | 8.68039 | -7.63417 | 1.04622 |
| μ [Debye] | 4.19101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10807524 | Eh |
| Final Single Point Energy | -2190.13239241 | |
| CPCM Dielectric | -0.04085882 | Eh |
| Nuclear Repulsion | 2821.40088372 | Eh |
| Dispersion correction | -0.024317164 | Eh |
Report data
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