GENERAL INFO
| Title: | carfentrazone-ethyl_CONF240_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364394 |
| 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 | 1.799761 |
| Cl2 | C18 | 1.728475 |
| F3 | C20 | 1.331729 |
| F4 | C22 | 1.349046 |
| F5 | C22 | 1.350363 |
| O6 | C24 | 1.314090 |
| O6 | C25 | 1.444546 |
| O7 | C17 | 1.214426 |
| O8 | C24 | 1.206317 |
| N9 | C17 | 1.359869 |
| N9 | C14 | 1.401965 |
| N9 | N11 | 1.366893 |
| N10 | C19 | 1.383296 |
| N10 | C17 | 1.386403 |
| N10 | C22 | 1.416210 |
| N11 | C19 | 1.283444 |
| C12 | C13 | 1.503907 |
| C12 | C18 | 1.394865 |
| C12 | C15 | 1.389597 |
| C13 | C16 | 1.522133 |
| C13 | H28 | 1.089800 |
| C13 | H27 | 1.089819 |
| C14 | C20 | 1.385482 |
| C14 | C15 | 1.385840 |
| C15 | H29 | 1.082133 |
| C16 | C24 | 1.518541 |
| C16 | H30 | 1.088500 |
| C18 | C21 | 1.385101 |
| C19 | C23 | 1.476417 |
| C20 | C21 | 1.377823 |
| C21 | H31 | 1.081775 |
| C22 | H32 | 1.087742 |
| C23 | H33 | 1.089218 |
| C23 | H34 | 1.086613 |
| C23 | H35 | 1.089109 |
| C25 | C26 | 1.505339 |
| C25 | H36 | 1.091374 |
| C25 | H37 | 1.091057 |
| C26 | H38 | 1.089755 |
| C26 | H40 | 1.089867 |
| C26 | H39 | 1.089626 |
Solvation input
| CPCM Dielectric | -0.03955721Eh |
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 | -2190.10968040 | Eh |
| Nuclear Repulsion | 2749.86706909 | Eh |
| Electronic Energy | -4939.97674949 | Eh |
| One Electron Energy | -8481.66955865 | Eh |
| Two Electron Energy | 3541.69280916 | Eh |
| Potential Energy | -4374.01233540 | Eh |
| Kinetic Energy | 2183.90265500 | Eh |
| Virial Ratio | 2.00284217 | |
| Dispersion correction | -0.020996810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.07420 | 4.63991 | 0.56571 |
| y | 23.42834 | -22.26547 | 1.16287 |
| z | 10.38570 | -9.04968 | 1.33602 |
| μ [Debye] | 4.72612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1096804 | Eh |
| Final Single Point Energy | -2190.13067721 | |
| CPCM Dielectric | -0.03955721 | Eh |
| Nuclear Repulsion | 2749.86706909 | Eh |
| Dispersion correction | -0.020996810 | Eh |
Report data
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