GENERAL INFO
| Title: | mefentrifluconazole_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207948 |
| 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 | 1.727848 |
| F2 | C19 | 1.334249 |
| F3 | C19 | 1.337586 |
| F4 | C19 | 1.339761 |
| O5 | C10 | 1.404306 |
| O5 | H35 | 0.961535 |
| O6 | C22 | 1.368219 |
| O6 | C18 | 1.360576 |
| N7 | C12 | 1.437651 |
| N7 | C20 | 1.339509 |
| N7 | N8 | 1.336260 |
| N8 | C21 | 1.311342 |
| N9 | C21 | 1.349676 |
| N9 | C20 | 1.309245 |
| C10 | C12 | 1.555591 |
| C10 | C11 | 1.533404 |
| C10 | C13 | 1.532928 |
| C11 | C14 | 1.411852 |
| C11 | C15 | 1.392463 |
| C12 | H29 | 1.090015 |
| C12 | H28 | 1.086772 |
| C13 | H30 | 1.092218 |
| C13 | H32 | 1.090680 |
| C13 | H31 | 1.088459 |
| C14 | C19 | 1.514438 |
| C14 | C16 | 1.389836 |
| C15 | C17 | 1.382826 |
| C15 | H33 | 1.078356 |
| C16 | C18 | 1.386421 |
| C16 | H34 | 1.080432 |
| C17 | C18 | 1.377213 |
| C17 | H36 | 1.081692 |
| C20 | H37 | 1.079073 |
| C21 | H38 | 1.078631 |
| C22 | C24 | 1.389915 |
| C22 | C23 | 1.386421 |
| C23 | C25 | 1.385112 |
| C23 | H39 | 1.082086 |
| C24 | C26 | 1.385486 |
| C24 | H40 | 1.084388 |
| C25 | C27 | 1.385728 |
| C25 | H41 | 1.081163 |
| C26 | C27 | 1.386166 |
| C26 | H42 | 1.081293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51602070 | Eh |
| Nuclear Repulsion | 2754.86582003 | Eh |
| Electronic Energy | -4524.38184073 | Eh |
| One Electron Energy | -7906.52906650 | Eh |
| Two Electron Energy | 3382.14722577 | Eh |
| Potential Energy | -3533.32691446 | Eh |
| Kinetic Energy | 1763.81089377 | Eh |
| Virial Ratio | 2.00323455 | |
| Dispersion correction | -0.026132565 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.24690 | -12.25854 | 0.98836 |
| y | 18.05051 | -17.90344 | 0.14707 |
| z | -14.87392 | 13.84457 | -1.02934 |
| μ [Debye] | 3.64643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5160207 | Eh |
| Final Single Point Energy | -1769.54215326 | |
| Nuclear Repulsion | 2754.86582003 | Eh |
| Dispersion correction | -0.026132565 | Eh |
Report data
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