GENERAL INFO
| Title: | carfentrazone-ethyl_CONF195_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364409 |
| 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 | 1.789435 |
| Cl2 | C18 | 1.730901 |
| F3 | C20 | 1.331959 |
| F4 | C22 | 1.351313 |
| F5 | C22 | 1.349372 |
| O6 | C24 | 1.316435 |
| O6 | C25 | 1.443184 |
| O7 | C17 | 1.214070 |
| O8 | C24 | 1.204210 |
| N9 | C14 | 1.402995 |
| N9 | N11 | 1.366971 |
| N9 | C17 | 1.361490 |
| N10 | C17 | 1.386233 |
| N10 | C22 | 1.417229 |
| N10 | C19 | 1.383062 |
| N11 | C19 | 1.283311 |
| C12 | C18 | 1.394030 |
| C12 | C13 | 1.500593 |
| C12 | C15 | 1.390475 |
| C13 | H28 | 1.090094 |
| C13 | C16 | 1.532599 |
| C13 | H27 | 1.091105 |
| C14 | C20 | 1.385562 |
| C14 | C15 | 1.385525 |
| C15 | H29 | 1.081522 |
| C16 | C24 | 1.517617 |
| C16 | H30 | 1.088834 |
| C18 | C21 | 1.385232 |
| C19 | C23 | 1.476053 |
| C20 | C21 | 1.377357 |
| C21 | H31 | 1.081778 |
| C22 | H32 | 1.088020 |
| C23 | H34 | 1.089414 |
| C23 | H33 | 1.086737 |
| C23 | H35 | 1.089226 |
| C25 | H37 | 1.090847 |
| C25 | C26 | 1.505675 |
| C25 | H36 | 1.091544 |
| C26 | H39 | 1.089611 |
| C26 | H40 | 1.089868 |
| C26 | H38 | 1.089984 |
Solvation input
| CPCM Dielectric | -0.04537401Eh |
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 | -2190.10750621 | Eh |
| Nuclear Repulsion | 2774.90310615 | Eh |
| Electronic Energy | -4965.01061235 | Eh |
| One Electron Energy | -8533.37343760 | Eh |
| Two Electron Energy | 3568.36282525 | Eh |
| Potential Energy | -4374.01565768 | Eh |
| Kinetic Energy | 2183.90815147 | Eh |
| Virial Ratio | 2.00283865 | |
| Dispersion correction | -0.021712285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.32849 | 24.89436 | -1.43413 |
| y | 6.63304 | -7.07846 | -0.44542 |
| z | -5.42691 | 3.31119 | -2.11572 |
| μ [Debye] | 6.59467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10750621 | Eh |
| Final Single Point Energy | -2190.12921849 | |
| CPCM Dielectric | -0.04537401 | Eh |
| Nuclear Repulsion | 2774.90310615 | Eh |
| Dispersion correction | -0.021712285 | Eh |
Report data
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