GENERAL INFO
| Title: | mefentrifluconazole_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436400 |
| 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 | 1.728366 |
| F2 | C19 | 1.336003 |
| F3 | C19 | 1.334616 |
| F4 | C19 | 1.345113 |
| O5 | C10 | 1.407006 |
| O5 | H35 | 0.968925 |
| O6 | C18 | 1.361087 |
| O6 | C22 | 1.367315 |
| N7 | C20 | 1.336843 |
| N7 | C12 | 1.441979 |
| N7 | N8 | 1.338150 |
| N8 | C21 | 1.312519 |
| N9 | C20 | 1.311025 |
| N9 | C21 | 1.346663 |
| C10 | C12 | 1.550563 |
| C10 | C13 | 1.525753 |
| C10 | C11 | 1.551945 |
| C11 | C14 | 1.414834 |
| C11 | C15 | 1.392690 |
| C12 | H28 | 1.091155 |
| C12 | H29 | 1.083134 |
| C13 | H32 | 1.088813 |
| C13 | H30 | 1.083731 |
| C13 | H31 | 1.089904 |
| C14 | C19 | 1.509655 |
| C14 | C16 | 1.390127 |
| C15 | H33 | 1.077648 |
| C15 | C17 | 1.384082 |
| C16 | H34 | 1.080405 |
| C16 | C18 | 1.385501 |
| C17 | H36 | 1.081851 |
| C17 | C18 | 1.376111 |
| C20 | H37 | 1.078948 |
| C21 | H38 | 1.078441 |
| C22 | C24 | 1.386781 |
| C22 | C23 | 1.389713 |
| C23 | H39 | 1.083695 |
| C23 | C25 | 1.385615 |
| C24 | H40 | 1.081924 |
| C24 | C26 | 1.384903 |
| C25 | H41 | 1.081168 |
| C25 | C27 | 1.385686 |
| C26 | C27 | 1.385733 |
| C26 | H42 | 1.081064 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51924948 | Eh |
| Nuclear Repulsion | 2750.22802584 | Eh |
| Electronic Energy | -4519.74727532 | Eh |
| One Electron Energy | -7896.70221393 | Eh |
| Two Electron Energy | 3376.95493861 | Eh |
| Potential Energy | -3533.31721280 | Eh |
| Kinetic Energy | 1763.79796332 | Eh |
| Virial Ratio | 2.00324373 | |
| Dispersion correction | -0.026010225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.95706 | -14.32733 | 0.62974 |
| y | 10.35163 | -10.23834 | 0.11329 |
| z | 13.73673 | -13.70536 | 0.03137 |
| μ [Debye] | 1.62831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51924948 | Eh |
| Final Single Point Energy | -1769.5452597 | |
| Nuclear Repulsion | 2750.22802584 | Eh |
| Dispersion correction | -0.026010225 | Eh |
Report data
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