GENERAL INFO
| Title: | mefentrifluconazole_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436422 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.726562 |
| F2 | C19 | 1.340949 |
| F3 | C19 | 1.336048 |
| F4 | C19 | 1.334485 |
| O5 | H35 | 0.961198 |
| O5 | C10 | 1.404364 |
| O6 | C22 | 1.365802 |
| O6 | C18 | 1.357978 |
| N7 | C12 | 1.437040 |
| N7 | C20 | 1.340396 |
| N7 | N8 | 1.336576 |
| N8 | C21 | 1.311926 |
| N9 | C21 | 1.347909 |
| N9 | C20 | 1.308086 |
| C10 | C13 | 1.533407 |
| C10 | C11 | 1.533545 |
| C10 | C12 | 1.548188 |
| C11 | C15 | 1.395465 |
| C11 | C14 | 1.407811 |
| C12 | H29 | 1.090280 |
| C12 | H28 | 1.087525 |
| C13 | H32 | 1.086921 |
| C13 | H31 | 1.091933 |
| C13 | H30 | 1.090415 |
| C14 | C16 | 1.393744 |
| C14 | C19 | 1.515927 |
| C15 | C17 | 1.379729 |
| C15 | H33 | 1.079689 |
| C16 | C18 | 1.385077 |
| C16 | H34 | 1.079830 |
| C17 | H36 | 1.081716 |
| C17 | C18 | 1.381768 |
| C20 | H37 | 1.079472 |
| C21 | H38 | 1.078848 |
| C22 | C24 | 1.385177 |
| C22 | C23 | 1.388631 |
| C23 | H39 | 1.082080 |
| C23 | C25 | 1.384214 |
| C24 | H40 | 1.081616 |
| C24 | C26 | 1.385757 |
| C25 | H41 | 1.080732 |
| C25 | C27 | 1.386167 |
| C26 | H42 | 1.080609 |
| C26 | C27 | 1.384833 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51735766 | Eh |
| Nuclear Repulsion | 2678.34302105 | Eh |
| Electronic Energy | -4447.86037871 | Eh |
| One Electron Energy | -7753.30193639 | Eh |
| Two Electron Energy | 3305.44155768 | Eh |
| Potential Energy | -3533.33569383 | Eh |
| Kinetic Energy | 1763.81833616 | Eh |
| Virial Ratio | 2.00323107 | |
| Dispersion correction | -0.023831681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.88135 | -13.73321 | 0.14814 |
| y | 23.19999 | -23.20338 | -0.00339 |
| z | -10.57720 | 9.60608 | -0.97112 |
| μ [Debye] | 2.49696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51735766 | Eh |
| Final Single Point Energy | -1769.54118934 | |
| Nuclear Repulsion | 2678.34302105 | Eh |
| Dispersion correction | -0.023831681 | Eh |
Report data
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