GENERAL INFO
| Title: | metconazole_trans_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207668 |
| 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 | 1.734264 |
| O2 | C6 | 1.410935 |
| O2 | H38 | 0.962918 |
| N3 | C11 | 1.450087 |
| N3 | N4 | 1.336173 |
| N3 | C16 | 1.334523 |
| N4 | C21 | 1.308162 |
| N5 | C21 | 1.345205 |
| N5 | C16 | 1.312709 |
| C6 | C7 | 1.563248 |
| C6 | C11 | 1.544153 |
| C6 | C8 | 1.542453 |
| C7 | C9 | 1.540554 |
| C7 | C13 | 1.533603 |
| C7 | C14 | 1.527906 |
| C8 | C10 | 1.531304 |
| C8 | C12 | 1.529764 |
| C8 | H23 | 1.094893 |
| C9 | C10 | 1.540952 |
| C9 | H25 | 1.092368 |
| C9 | H24 | 1.091023 |
| C10 | H26 | 1.093041 |
| C10 | H27 | 1.089694 |
| C11 | H28 | 1.088807 |
| C11 | H29 | 1.088391 |
| C12 | C15 | 1.503442 |
| C12 | H31 | 1.096060 |
| C12 | H30 | 1.089025 |
| C13 | H32 | 1.091353 |
| C13 | H33 | 1.090143 |
| C13 | H34 | 1.089942 |
| C14 | H36 | 1.092264 |
| C14 | H37 | 1.091755 |
| C14 | H35 | 1.090228 |
| C15 | C18 | 1.393091 |
| C15 | C17 | 1.391662 |
| C16 | H39 | 1.077531 |
| C17 | C19 | 1.387813 |
| C17 | H40 | 1.083202 |
| C18 | C20 | 1.386363 |
| C18 | H41 | 1.083623 |
| C19 | C22 | 1.384922 |
| C19 | H42 | 1.081566 |
| C20 | C22 | 1.386414 |
| C20 | H43 | 1.081497 |
| C21 | H44 | 1.078679 |
Solvation input
| CPCM Dielectric | -0.02929331Eh |
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 | -1360.83761992 | Eh |
| Nuclear Repulsion | 1977.04822681 | Eh |
| Electronic Energy | -3337.88584674 | Eh |
| One Electron Energy | -5785.94960085 | Eh |
| Two Electron Energy | 2448.06375412 | Eh |
| Potential Energy | -2716.98297103 | Eh |
| Kinetic Energy | 1356.14535111 | Eh |
| Virial Ratio | 2.00346000 | |
| Dispersion correction | -0.025400552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.03817 | 33.48168 | -1.55649 |
| y | -5.57625 | 6.15833 | 0.58208 |
| z | -5.93694 | 5.57433 | -0.36261 |
| μ [Debye] | 4.32326 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83761992 | Eh |
| Final Single Point Energy | -1360.86302048 | |
| CPCM Dielectric | -0.02929331 | Eh |
| Nuclear Repulsion | 1977.04822681 | Eh |
| Dispersion correction | -0.025400552 | Eh |
Report data
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