GENERAL INFO
| Title: | mefentrifluconazole_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207821 |
| 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 | 1.732073 |
| F2 | C19 | 1.338116 |
| F3 | C19 | 1.343630 |
| F4 | C19 | 1.334097 |
| O5 | C10 | 1.407456 |
| O5 | H35 | 0.970685 |
| O6 | C22 | 1.370705 |
| O6 | C18 | 1.367687 |
| N7 | C12 | 1.445125 |
| N7 | N8 | 1.337590 |
| N7 | C20 | 1.330051 |
| N8 | C21 | 1.309326 |
| N9 | C21 | 1.343185 |
| N9 | C20 | 1.312934 |
| C10 | C12 | 1.546334 |
| C10 | C11 | 1.534745 |
| C10 | C13 | 1.524196 |
| C11 | C14 | 1.406399 |
| C11 | C15 | 1.394703 |
| C12 | H28 | 1.090701 |
| C12 | H29 | 1.087218 |
| C13 | H31 | 1.091401 |
| C13 | H30 | 1.089473 |
| C13 | H32 | 1.088788 |
| C14 | C19 | 1.512256 |
| C14 | C16 | 1.393921 |
| C15 | C17 | 1.380946 |
| C15 | H33 | 1.080852 |
| C16 | C18 | 1.383555 |
| C16 | H34 | 1.080645 |
| C17 | C18 | 1.380717 |
| C17 | H36 | 1.081783 |
| C20 | H37 | 1.078441 |
| C21 | H38 | 1.078380 |
| C22 | C24 | 1.388839 |
| C22 | C23 | 1.386558 |
| C23 | C25 | 1.385736 |
| C23 | H39 | 1.081739 |
| C24 | C26 | 1.385803 |
| C24 | H40 | 1.082101 |
| C25 | C27 | 1.385392 |
| C25 | H41 | 1.081053 |
| C26 | C27 | 1.385934 |
| C26 | H42 | 1.081057 |
Solvation input
| CPCM Dielectric | -0.03729998Eh |
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 | -1769.53824937 | Eh |
| Nuclear Repulsion | 2699.13899135 | Eh |
| Electronic Energy | -4468.67724072 | Eh |
| One Electron Energy | -7795.57406506 | Eh |
| Two Electron Energy | 3326.89682434 | Eh |
| Potential Energy | -3533.35035613 | Eh |
| Kinetic Energy | 1763.81210676 | Eh |
| Virial Ratio | 2.00324646 | |
| Dispersion correction | -0.023512309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.94746 | -14.17524 | 0.77222 |
| y | 19.73720 | -18.14028 | 1.59692 |
| z | -14.82863 | 12.44401 | -2.38462 |
| μ [Debye] | 7.55427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53824937 | Eh |
| Final Single Point Energy | -1769.56176168 | |
| CPCM Dielectric | -0.03729998 | Eh |
| Nuclear Repulsion | 2699.13899135 | Eh |
| Dispersion correction | -0.023512309 | Eh |
Report data
This HTML file
