GENERAL INFO
| Title: | carfentrazone-ethyl_CONF167_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364419 |
| 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 | 1.803809 |
| Cl2 | C18 | 1.729450 |
| F3 | C20 | 1.331967 |
| F4 | C22 | 1.351112 |
| F5 | C22 | 1.348642 |
| O6 | C25 | 1.442082 |
| O6 | C24 | 1.316533 |
| O7 | C17 | 1.214103 |
| O8 | C24 | 1.205304 |
| N9 | C14 | 1.402095 |
| N9 | C17 | 1.360625 |
| N9 | N11 | 1.367050 |
| N10 | C19 | 1.382837 |
| N10 | C22 | 1.415876 |
| N10 | C17 | 1.386817 |
| N11 | C19 | 1.283082 |
| C12 | C13 | 1.499893 |
| C12 | C18 | 1.393704 |
| C12 | C15 | 1.388483 |
| C13 | H27 | 1.089605 |
| C13 | H28 | 1.092543 |
| C13 | C16 | 1.518511 |
| C14 | C20 | 1.385590 |
| C14 | C15 | 1.386110 |
| C15 | H29 | 1.082107 |
| C16 | H30 | 1.089531 |
| C16 | C24 | 1.517590 |
| C18 | C21 | 1.385102 |
| C19 | C23 | 1.476804 |
| C20 | C21 | 1.377703 |
| C21 | H31 | 1.081668 |
| C22 | H32 | 1.088067 |
| C23 | H33 | 1.089569 |
| C23 | H35 | 1.086796 |
| C23 | H34 | 1.089016 |
| C25 | H37 | 1.090212 |
| C25 | C26 | 1.509750 |
| C25 | H36 | 1.087977 |
| C26 | H38 | 1.089921 |
| C26 | H40 | 1.089606 |
| C26 | H39 | 1.090108 |
Solvation input
| CPCM Dielectric | -0.03990936Eh |
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 | -2190.10824990 | Eh |
| Nuclear Repulsion | 2698.98544434 | Eh |
| Electronic Energy | -4889.09369424 | Eh |
| One Electron Energy | -8380.45879427 | Eh |
| Two Electron Energy | 3491.36510003 | Eh |
| Potential Energy | -4374.02308338 | Eh |
| Kinetic Energy | 2183.91483348 | Eh |
| Virial Ratio | 2.00283592 | |
| Dispersion correction | -0.020556359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.25295 | 21.59052 | -0.66243 |
| y | 27.48931 | -26.11468 | 1.37464 |
| z | 3.82225 | -4.43672 | -0.61447 |
| μ [Debye] | 4.18124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.1082499 | Eh |
| Final Single Point Energy | -2190.12880626 | |
| CPCM Dielectric | -0.03990936 | Eh |
| Nuclear Repulsion | 2698.98544434 | Eh |
| Dispersion correction | -0.020556359 | Eh |
Report data
This HTML file
