GENERAL INFO
| Title: | mefentrifluconazole_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207807 |
| 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 | 1.731847 |
| F2 | C19 | 1.335071 |
| F3 | C19 | 1.336159 |
| F4 | C19 | 1.343554 |
| O5 | C10 | 1.407745 |
| O5 | H35 | 0.964842 |
| O6 | C22 | 1.371140 |
| O6 | C18 | 1.364682 |
| N7 | C12 | 1.440159 |
| N7 | N8 | 1.336151 |
| N7 | C20 | 1.333852 |
| N8 | C21 | 1.308141 |
| N9 | C21 | 1.345728 |
| N9 | C20 | 1.309907 |
| C10 | C12 | 1.553701 |
| C10 | C13 | 1.529756 |
| C10 | C11 | 1.527953 |
| C11 | C14 | 1.409334 |
| C11 | C15 | 1.394786 |
| C12 | H29 | 1.090642 |
| C12 | H28 | 1.086218 |
| C13 | H31 | 1.091429 |
| C13 | H32 | 1.089528 |
| C13 | H30 | 1.086115 |
| C14 | C19 | 1.513602 |
| C14 | C16 | 1.394113 |
| C15 | C17 | 1.380947 |
| C15 | H33 | 1.079505 |
| C16 | C18 | 1.384280 |
| C16 | H34 | 1.079930 |
| C17 | C18 | 1.380518 |
| C17 | H36 | 1.081881 |
| C20 | H37 | 1.078940 |
| C21 | H38 | 1.078662 |
| C22 | C24 | 1.388939 |
| C22 | C23 | 1.387129 |
| C23 | C25 | 1.385541 |
| C23 | H39 | 1.082332 |
| C24 | C26 | 1.385969 |
| C24 | H40 | 1.082342 |
| C25 | C27 | 1.385973 |
| C25 | H41 | 1.081332 |
| C26 | C27 | 1.386184 |
| C26 | H42 | 1.081387 |
Solvation input
| CPCM Dielectric | -0.03596024Eh |
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 | -1769.53433933 | Eh |
| Nuclear Repulsion | 2672.21982106 | Eh |
| Electronic Energy | -4441.75416039 | Eh |
| One Electron Energy | -7741.53395053 | Eh |
| Two Electron Energy | 3299.77979014 | Eh |
| Potential Energy | -3533.33739239 | Eh |
| Kinetic Energy | 1763.80305306 | Eh |
| Virial Ratio | 2.00324939 | |
| Dispersion correction | -0.023598596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.12379 | -13.92700 | 1.19679 |
| y | 22.71041 | -22.41975 | 0.29066 |
| z | -11.36017 | 10.50942 | -0.85075 |
| μ [Debye] | 3.80469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53433933 | Eh |
| Final Single Point Energy | -1769.55793793 | |
| CPCM Dielectric | -0.03596024 | Eh |
| Nuclear Repulsion | 2672.21982106 | Eh |
| Dispersion correction | -0.023598596 | Eh |
Report data
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