GENERAL INFO
| Title: | mefentrifluconazole_CONF70_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436404 |
| 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 | 1.726868 |
| F2 | C19 | 1.343177 |
| F3 | C19 | 1.331374 |
| F4 | C19 | 1.334284 |
| O5 | C10 | 1.394508 |
| O5 | H35 | 0.970006 |
| O6 | C22 | 1.365072 |
| O6 | C18 | 1.359145 |
| N7 | C12 | 1.442716 |
| N7 | N8 | 1.335890 |
| N7 | C20 | 1.337488 |
| N8 | C21 | 1.312403 |
| N9 | C21 | 1.345133 |
| N9 | C20 | 1.309423 |
| C10 | C12 | 1.549336 |
| C10 | C13 | 1.528003 |
| C10 | C11 | 1.535933 |
| C11 | C14 | 1.407309 |
| C11 | C15 | 1.393267 |
| C12 | H28 | 1.091863 |
| C12 | H29 | 1.088946 |
| C13 | H30 | 1.087547 |
| C13 | H31 | 1.089984 |
| C13 | H32 | 1.091342 |
| C14 | C19 | 1.517209 |
| C14 | C16 | 1.391314 |
| C15 | C17 | 1.381911 |
| C15 | H33 | 1.081139 |
| C16 | H34 | 1.079789 |
| C16 | C18 | 1.384059 |
| C17 | C18 | 1.382740 |
| C17 | H36 | 1.081747 |
| C20 | H37 | 1.079368 |
| C21 | H38 | 1.078294 |
| C22 | C23 | 1.389039 |
| C22 | C24 | 1.385664 |
| C23 | H39 | 1.082507 |
| C23 | C25 | 1.384414 |
| C24 | H40 | 1.081829 |
| C24 | C26 | 1.385907 |
| C25 | C27 | 1.386776 |
| C25 | H41 | 1.081057 |
| C26 | C27 | 1.385167 |
| C26 | H42 | 1.081024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51953106 | Eh |
| Nuclear Repulsion | 2648.23469970 | Eh |
| Electronic Energy | -4417.75423076 | Eh |
| One Electron Energy | -7693.15241035 | Eh |
| Two Electron Energy | 3275.39817959 | Eh |
| Potential Energy | -3533.32973679 | Eh |
| Kinetic Energy | 1763.81020573 | Eh |
| Virial Ratio | 2.00323693 | |
| Dispersion correction | -0.022835369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.14373 | -5.86446 | -0.72073 |
| y | 18.73435 | -17.73696 | 0.99739 |
| z | -6.22198 | 5.22715 | -0.99483 |
| μ [Debye] | 4.02210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51953106 | Eh |
| Final Single Point Energy | -1769.54236643 | |
| Nuclear Repulsion | 2648.2346997 | Eh |
| Dispersion correction | -0.022835369 | Eh |
Report data
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