GENERAL INFO
| Title: | mefentrifluconazole_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207956 |
| 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 | 1.726606 |
| F2 | C19 | 1.342825 |
| F3 | C19 | 1.338942 |
| F4 | C19 | 1.334371 |
| O5 | C10 | 1.406837 |
| O5 | H35 | 0.972746 |
| O6 | C22 | 1.366175 |
| O6 | C18 | 1.358237 |
| N7 | C12 | 1.447852 |
| N7 | C20 | 1.337837 |
| N7 | N8 | 1.337726 |
| N8 | C21 | 1.311451 |
| N9 | C21 | 1.344114 |
| N9 | C20 | 1.310131 |
| C10 | C11 | 1.551280 |
| C10 | C12 | 1.543577 |
| C10 | C13 | 1.528807 |
| C11 | C14 | 1.408580 |
| C11 | C15 | 1.397132 |
| C12 | H28 | 1.092825 |
| C12 | H29 | 1.084018 |
| C13 | H32 | 1.091169 |
| C13 | H30 | 1.089611 |
| C13 | H31 | 1.083628 |
| C14 | C19 | 1.509835 |
| C14 | C16 | 1.395737 |
| C15 | C17 | 1.379063 |
| C15 | H33 | 1.078418 |
| C16 | C18 | 1.382780 |
| C16 | H34 | 1.080103 |
| C17 | C18 | 1.381903 |
| C17 | H36 | 1.081998 |
| C20 | H37 | 1.077979 |
| C21 | H38 | 1.078490 |
| C22 | C24 | 1.388810 |
| C22 | C23 | 1.385322 |
| C23 | C25 | 1.386029 |
| C23 | H39 | 1.081846 |
| C24 | C26 | 1.384367 |
| C24 | H40 | 1.082524 |
| C25 | C27 | 1.385183 |
| C25 | H41 | 1.081049 |
| C26 | C27 | 1.386983 |
| C26 | H42 | 1.081096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52118025 | Eh |
| Nuclear Repulsion | 2676.24110970 | Eh |
| Electronic Energy | -4445.76228995 | Eh |
| One Electron Energy | -7748.92331736 | Eh |
| Two Electron Energy | 3303.16102742 | Eh |
| Potential Energy | -3533.31581557 | Eh |
| Kinetic Energy | 1763.79463533 | Eh |
| Virial Ratio | 2.00324672 | |
| Dispersion correction | -0.023106778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.57913 | -20.31995 | 0.25918 |
| y | -1.24962 | 0.74260 | -0.50701 |
| z | 15.29750 | -15.35281 | -0.05531 |
| μ [Debye] | 1.45416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52118025 | Eh |
| Final Single Point Energy | -1769.54428702 | |
| Nuclear Repulsion | 2676.2411097 | Eh |
| Dispersion correction | -0.023106778 | Eh |
Report data
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