GENERAL INFO
| Title: | mefentrifluconazole_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436331 |
| 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 | 1.731660 |
| F2 | C19 | 1.342887 |
| F3 | C19 | 1.337109 |
| F4 | C19 | 1.335930 |
| O5 | H35 | 0.964002 |
| O5 | C10 | 1.408392 |
| O6 | C22 | 1.372649 |
| O6 | C18 | 1.364760 |
| N7 | C12 | 1.439357 |
| N7 | C20 | 1.333741 |
| N7 | N8 | 1.335936 |
| N8 | C21 | 1.308128 |
| N9 | C21 | 1.345818 |
| N9 | C20 | 1.310119 |
| C10 | C13 | 1.530536 |
| C10 | C11 | 1.534271 |
| C10 | C12 | 1.549151 |
| C11 | C14 | 1.408203 |
| C11 | C15 | 1.395391 |
| C12 | H29 | 1.089496 |
| C12 | H28 | 1.086874 |
| C13 | H31 | 1.087225 |
| C13 | H30 | 1.091376 |
| C13 | H32 | 1.090548 |
| C14 | C16 | 1.394067 |
| C14 | C19 | 1.512224 |
| C15 | C17 | 1.380548 |
| C15 | H33 | 1.079295 |
| C16 | C18 | 1.384209 |
| C16 | H34 | 1.079955 |
| C17 | H36 | 1.081978 |
| C17 | C18 | 1.381136 |
| C20 | H37 | 1.078931 |
| C21 | H38 | 1.078633 |
| C22 | C23 | 1.385972 |
| C22 | C24 | 1.388634 |
| C23 | H39 | 1.081989 |
| C23 | C25 | 1.386223 |
| C24 | H40 | 1.082403 |
| C24 | C26 | 1.385477 |
| C25 | H41 | 1.081173 |
| C25 | C27 | 1.385522 |
| C26 | H42 | 1.081213 |
| C26 | C27 | 1.386661 |
Solvation input
| CPCM Dielectric | -0.03385092Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53554726 | Eh |
| Nuclear Repulsion | 2683.32538255 | Eh |
| Electronic Energy | -4452.86092981 | Eh |
| One Electron Energy | -7763.45965747 | Eh |
| Two Electron Energy | 3310.59872767 | Eh |
| Potential Energy | -3533.34041282 | Eh |
| Kinetic Energy | 1763.80486556 | Eh |
| Virial Ratio | 2.00324905 | |
| Dispersion correction | -0.024032025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.38369 | -13.97454 | 0.40916 |
| y | 22.20542 | -22.28989 | -0.08447 |
| z | -11.91057 | 10.47863 | -1.43194 |
| μ [Debye] | 3.79146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53554726 | Eh |
| Final Single Point Energy | -1769.55957929 | |
| CPCM Dielectric | -0.03385092 | Eh |
| Nuclear Repulsion | 2683.32538255 | Eh |
| Dispersion correction | -0.024032025 | Eh |
Report data
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