GENERAL INFO
| Title: | metconazole_trans_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207671 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734275 |
| O2 | C6 | 1.418587 |
| O2 | H38 | 0.968005 |
| N3 | C11 | 1.449778 |
| N3 | N4 | 1.337232 |
| N3 | C16 | 1.330483 |
| N4 | C21 | 1.310223 |
| N5 | C21 | 1.343024 |
| N5 | C16 | 1.314139 |
| C6 | C8 | 1.566441 |
| C6 | C7 | 1.564117 |
| C6 | C11 | 1.533421 |
| C7 | C9 | 1.534230 |
| C7 | C14 | 1.531932 |
| C7 | C13 | 1.526622 |
| C8 | C10 | 1.541182 |
| C8 | C12 | 1.533282 |
| C8 | H23 | 1.091883 |
| C9 | C10 | 1.519679 |
| C9 | H24 | 1.093189 |
| C9 | H25 | 1.092105 |
| C10 | H26 | 1.093166 |
| C10 | H27 | 1.090501 |
| C11 | H28 | 1.089525 |
| C11 | H29 | 1.087898 |
| C12 | C15 | 1.506371 |
| C12 | H30 | 1.095009 |
| C12 | H31 | 1.093194 |
| C13 | H34 | 1.092156 |
| C13 | H32 | 1.090821 |
| C13 | H33 | 1.090177 |
| C14 | H36 | 1.091867 |
| C14 | H35 | 1.090962 |
| C14 | H37 | 1.090645 |
| C15 | C17 | 1.393762 |
| C15 | C18 | 1.392161 |
| C16 | H39 | 1.078551 |
| C17 | C19 | 1.386229 |
| C17 | H40 | 1.082872 |
| C18 | C20 | 1.387458 |
| C18 | H41 | 1.083375 |
| C19 | C22 | 1.386016 |
| C19 | H42 | 1.081587 |
| C20 | C22 | 1.384672 |
| C20 | H43 | 1.081523 |
| C21 | H44 | 1.078566 |
Solvation input
| CPCM Dielectric | -0.02996037Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84105143 | Eh |
| Nuclear Repulsion | 2013.94998195 | Eh |
| Electronic Energy | -3374.79103338 | Eh |
| One Electron Energy | -5859.94991005 | Eh |
| Two Electron Energy | 2485.15887667 | Eh |
| Potential Energy | -2716.99119022 | Eh |
| Kinetic Energy | 1356.15013878 | Eh |
| Virial Ratio | 2.00345899 | |
| Dispersion correction | -0.026480325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.82435 | 36.72382 | -1.10053 |
| y | 1.48294 | 0.01894 | 1.50188 |
| z | -5.83547 | 4.68860 | -1.14688 |
| μ [Debye] | 5.55842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84105143 | Eh |
| Final Single Point Energy | -1360.86753176 | |
| CPCM Dielectric | -0.02996037 | Eh |
| Nuclear Repulsion | 2013.94998195 | Eh |
| Dispersion correction | -0.026480325 | Eh |
Report data
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