GENERAL INFO
| Title: | mefentrifluconazole_CONF47_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207943 |
| 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 | 1.727555 |
| F2 | C19 | 1.342641 |
| F3 | C19 | 1.329975 |
| F4 | C19 | 1.336014 |
| O5 | C10 | 1.392813 |
| O5 | H35 | 0.969853 |
| O6 | C22 | 1.365840 |
| O6 | C18 | 1.360686 |
| N7 | C12 | 1.442648 |
| N7 | C20 | 1.337869 |
| N7 | N8 | 1.337236 |
| N8 | C21 | 1.311945 |
| N9 | C21 | 1.345940 |
| N9 | C20 | 1.309784 |
| C10 | C12 | 1.552279 |
| C10 | C11 | 1.537584 |
| C10 | C13 | 1.526336 |
| C11 | C14 | 1.405289 |
| C11 | C15 | 1.394990 |
| C12 | H28 | 1.091425 |
| C12 | H29 | 1.088277 |
| C13 | H32 | 1.090950 |
| C13 | H31 | 1.089534 |
| C13 | H30 | 1.088781 |
| C14 | C19 | 1.516510 |
| C14 | C16 | 1.392652 |
| C15 | C17 | 1.380627 |
| C15 | H33 | 1.082518 |
| C16 | C18 | 1.384216 |
| C16 | H34 | 1.080496 |
| C17 | C18 | 1.380723 |
| C17 | H36 | 1.081860 |
| C20 | H37 | 1.078962 |
| C21 | H38 | 1.078359 |
| C22 | C23 | 1.389492 |
| C22 | C24 | 1.386588 |
| C23 | C25 | 1.385260 |
| C23 | H39 | 1.082974 |
| C24 | C26 | 1.384815 |
| C24 | H40 | 1.081888 |
| C25 | C27 | 1.385731 |
| C25 | H41 | 1.081027 |
| C26 | C27 | 1.385620 |
| C26 | H42 | 1.081036 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51864365 | Eh |
| Nuclear Repulsion | 2721.39112168 | Eh |
| Electronic Energy | -4490.90976533 | Eh |
| One Electron Energy | -7839.55360136 | Eh |
| Two Electron Energy | 3348.64383603 | Eh |
| Potential Energy | -3533.33275246 | Eh |
| Kinetic Energy | 1763.81410881 | Eh |
| Virial Ratio | 2.00323420 | |
| Dispersion correction | -0.024108039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.03291 | -13.55196 | 0.48095 |
| y | 16.89569 | -15.99762 | 0.89808 |
| z | -17.57076 | 15.89101 | -1.67975 |
| μ [Debye] | 4.99346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51864365 | Eh |
| Final Single Point Energy | -1769.54275169 | |
| Nuclear Repulsion | 2721.39112168 | Eh |
| Dispersion correction | -0.024108039 | Eh |
Report data
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