GENERAL INFO
| Title: | carfentrazone-ethyl_CONF283_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364380 |
| 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 | 1.782417 |
| Cl2 | C18 | 1.727241 |
| F3 | C20 | 1.332134 |
| F4 | C22 | 1.351523 |
| F5 | C22 | 1.349084 |
| O6 | C24 | 1.318603 |
| O6 | C25 | 1.444821 |
| O7 | C17 | 1.213420 |
| O8 | C24 | 1.202910 |
| N9 | C14 | 1.401450 |
| N9 | C17 | 1.363067 |
| N9 | N11 | 1.367125 |
| N10 | C22 | 1.416581 |
| N10 | C17 | 1.386554 |
| N10 | C19 | 1.382476 |
| N11 | C19 | 1.283014 |
| C12 | C15 | 1.390559 |
| C12 | C13 | 1.502342 |
| C12 | C18 | 1.394468 |
| C13 | H27 | 1.091608 |
| C13 | H28 | 1.088985 |
| C13 | C16 | 1.534398 |
| C14 | C20 | 1.385758 |
| C14 | C15 | 1.384910 |
| C15 | H29 | 1.082352 |
| C16 | H30 | 1.090861 |
| C16 | C24 | 1.520504 |
| C18 | C21 | 1.387004 |
| C19 | C23 | 1.476973 |
| C20 | C21 | 1.377744 |
| C21 | H31 | 1.081836 |
| C22 | H32 | 1.088169 |
| C23 | H35 | 1.089333 |
| C23 | H34 | 1.087501 |
| C23 | H33 | 1.089013 |
| C25 | H36 | 1.090901 |
| C25 | H37 | 1.091480 |
| C25 | C26 | 1.505525 |
| C26 | H39 | 1.089762 |
| C26 | H38 | 1.090175 |
| C26 | H40 | 1.090514 |
Solvation input
| CPCM Dielectric | -0.04625738Eh |
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 | -2190.10541009 | Eh |
| Nuclear Repulsion | 2832.53011699 | Eh |
| Electronic Energy | -5022.63552708 | Eh |
| One Electron Energy | -8647.45510351 | Eh |
| Two Electron Energy | 3624.81957643 | Eh |
| Potential Energy | -4374.01328463 | Eh |
| Kinetic Energy | 2183.90787454 | Eh |
| Virial Ratio | 2.00283782 | |
| Dispersion correction | -0.023595711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.73671 | -0.81792 | 0.91880 |
| y | 29.97419 | -27.27491 | 2.69928 |
| z | 7.88117 | -6.11820 | 1.76297 |
| μ [Debye] | 8.52103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10541009 | Eh |
| Final Single Point Energy | -2190.1290058 | |
| CPCM Dielectric | -0.04625738 | Eh |
| Nuclear Repulsion | 2832.53011699 | Eh |
| Dispersion correction | -0.023595711 | Eh |
Report data
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