GENERAL INFO
| Title: | carfentrazone-ethyl_CONF247_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364388 |
| 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 | 1.783016 |
| Cl2 | C18 | 1.727545 |
| F3 | C20 | 1.332374 |
| F4 | C22 | 1.350285 |
| F5 | C22 | 1.349813 |
| O6 | C25 | 1.442994 |
| O6 | C24 | 1.319502 |
| O7 | C17 | 1.213762 |
| O8 | C24 | 1.203149 |
| N9 | C14 | 1.401856 |
| N9 | C17 | 1.361798 |
| N9 | N11 | 1.366511 |
| N10 | C22 | 1.416368 |
| N10 | C17 | 1.387163 |
| N10 | C19 | 1.382457 |
| N11 | C19 | 1.283008 |
| C12 | C15 | 1.390262 |
| C12 | C13 | 1.501136 |
| C12 | C18 | 1.394996 |
| C13 | H27 | 1.092009 |
| C13 | H28 | 1.088639 |
| C13 | C16 | 1.533533 |
| C14 | C20 | 1.385719 |
| C14 | C15 | 1.385827 |
| C15 | H29 | 1.083286 |
| C16 | C24 | 1.519917 |
| C16 | H30 | 1.090171 |
| C18 | C21 | 1.386244 |
| C19 | C23 | 1.476429 |
| C20 | C21 | 1.377201 |
| C21 | H31 | 1.081737 |
| C22 | H32 | 1.087907 |
| C23 | H34 | 1.089363 |
| C23 | H33 | 1.086938 |
| C23 | H35 | 1.088971 |
| C25 | H37 | 1.087821 |
| C25 | C26 | 1.508926 |
| C25 | H36 | 1.089830 |
| C26 | H39 | 1.089957 |
| C26 | H38 | 1.090577 |
| C26 | H40 | 1.088565 |
Solvation input
| CPCM Dielectric | -0.04661611Eh |
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 | -2190.10544741 | Eh |
| Nuclear Repulsion | 2823.22504618 | Eh |
| Electronic Energy | -5013.33049359 | Eh |
| One Electron Energy | -8629.31759498 | Eh |
| Two Electron Energy | 3615.98710139 | Eh |
| Potential Energy | -4374.01870754 | Eh |
| Kinetic Energy | 2183.91326013 | Eh |
| Virial Ratio | 2.00283536 | |
| Dispersion correction | -0.023390983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.05198 | 0.39574 | 0.34376 |
| y | 29.63509 | -26.96008 | 2.67502 |
| z | 8.28248 | -6.46399 | 1.81849 |
| μ [Debye] | 8.26799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.10544741 | Eh |
| Final Single Point Energy | -2190.1288384 | |
| CPCM Dielectric | -0.04661611 | Eh |
| Nuclear Repulsion | 2823.22504618 | Eh |
| Dispersion correction | -0.023390983 | Eh |
Report data
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