GENERAL INFO
| Title: | mefentrifluconazole_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207813 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732476 |
| F2 | C19 | 1.343407 |
| F3 | C19 | 1.334537 |
| F4 | C19 | 1.338212 |
| O5 | C10 | 1.406286 |
| O5 | H35 | 0.970977 |
| O6 | C22 | 1.370710 |
| O6 | C18 | 1.370653 |
| N7 | C12 | 1.444618 |
| N7 | N8 | 1.338403 |
| N7 | C20 | 1.330809 |
| N8 | C21 | 1.309467 |
| N9 | C21 | 1.343335 |
| N9 | C20 | 1.313096 |
| C10 | C12 | 1.547160 |
| C10 | C11 | 1.535447 |
| C10 | C13 | 1.524029 |
| C11 | C14 | 1.406407 |
| C11 | C15 | 1.394917 |
| C12 | H28 | 1.090444 |
| C12 | H29 | 1.086752 |
| C13 | H32 | 1.091284 |
| C13 | H30 | 1.089313 |
| C13 | H31 | 1.089290 |
| C14 | C19 | 1.511530 |
| C14 | C16 | 1.393226 |
| C15 | C17 | 1.381583 |
| C15 | H33 | 1.081096 |
| C16 | C18 | 1.383170 |
| C16 | H34 | 1.080862 |
| C17 | C18 | 1.379493 |
| C17 | H36 | 1.081760 |
| C20 | H37 | 1.078224 |
| C21 | H38 | 1.078408 |
| C22 | C23 | 1.389150 |
| C22 | C24 | 1.387201 |
| C23 | C25 | 1.386080 |
| C23 | H39 | 1.082363 |
| C24 | C26 | 1.385431 |
| C24 | H40 | 1.082014 |
| C25 | C27 | 1.385637 |
| C25 | H41 | 1.081161 |
| C26 | C27 | 1.385905 |
| C26 | H42 | 1.081203 |
Solvation input
| CPCM Dielectric | -0.03700218Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -1769.53780664 | Eh |
| Nuclear Repulsion | 2713.47589850 | Eh |
| Electronic Energy | -4483.01370514 | Eh |
| One Electron Energy | -7824.21864663 | Eh |
| Two Electron Energy | 3341.20494149 | Eh |
| Potential Energy | -3533.34606477 | Eh |
| Kinetic Energy | 1763.80825813 | Eh |
| Virial Ratio | 2.00324840 | |
| Dispersion correction | -0.023919878 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.88990 | -13.16720 | 0.72270 |
| y | 17.36302 | -15.94893 | 1.41409 |
| z | -17.18269 | 14.59999 | -2.58271 |
| μ [Debye] | 7.70644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53780664 | Eh |
| Final Single Point Energy | -1769.56172652 | |
| CPCM Dielectric | -0.03700218 | Eh |
| Nuclear Repulsion | 2713.4758985 | Eh |
| Dispersion correction | -0.023919878 | Eh |
Report data
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