GENERAL INFO
| Title: | metconazole_trans_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465639 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734029 |
| O2 | H38 | 0.964831 |
| O2 | C6 | 1.418118 |
| N3 | N4 | 1.347696 |
| N3 | C16 | 1.313117 |
| N3 | C11 | 1.460755 |
| N4 | C21 | 1.293413 |
| N5 | H45 | 1.013652 |
| N5 | C21 | 1.352830 |
| N5 | C16 | 1.328223 |
| C6 | C7 | 1.564272 |
| C6 | C8 | 1.570802 |
| C6 | C11 | 1.523330 |
| C7 | C13 | 1.523870 |
| C7 | C14 | 1.532591 |
| C7 | C9 | 1.532020 |
| C8 | C10 | 1.547381 |
| C8 | H23 | 1.094007 |
| C8 | C12 | 1.538519 |
| C9 | H24 | 1.094721 |
| C9 | H25 | 1.091531 |
| C9 | C10 | 1.521596 |
| C10 | H27 | 1.090144 |
| C10 | H26 | 1.092383 |
| C11 | H28 | 1.088099 |
| C11 | H29 | 1.090342 |
| C12 | H31 | 1.092277 |
| C12 | C15 | 1.504004 |
| C12 | H30 | 1.093968 |
| C13 | H34 | 1.092528 |
| C13 | H33 | 1.091802 |
| C13 | H32 | 1.089798 |
| C14 | H37 | 1.091411 |
| C14 | H35 | 1.091255 |
| C14 | H36 | 1.090048 |
| C15 | C18 | 1.391556 |
| C15 | C17 | 1.395044 |
| C16 | H39 | 1.075157 |
| C17 | H40 | 1.083657 |
| C17 | C19 | 1.385661 |
| C18 | C20 | 1.388560 |
| C18 | H41 | 1.083657 |
| C19 | H42 | 1.081797 |
| C19 | C22 | 1.386816 |
| C20 | H43 | 1.081611 |
| C20 | C22 | 1.384435 |
| C21 | H44 | 1.077101 |
Solvation input
| CPCM Dielectric | -0.11038061Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1361.29348575 | Eh |
| Nuclear Repulsion | 2110.32803102 | Eh |
| Electronic Energy | -3471.62151677 | Eh |
| One Electron Energy | -6029.50293119 | Eh |
| Two Electron Energy | 2557.88141442 | Eh |
| Potential Energy | -2717.73611077 | Eh |
| Kinetic Energy | 1356.44262502 | Eh |
| Virial Ratio | 2.00357616 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.69450 | 41.67235 | -0.02216 |
| y | -5.31538 | 5.60254 | 0.28716 |
| z | 1.74863 | -3.80671 | -2.05808 |
| μ [Debye] | 5.28221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29348575 | Eh |
| Dispersion correction | -0.03019226 | Eh |
| Final Single Point Energy | -1361.32367801 | Eh |
| CPCM Dielectric | -0.11038061 | Eh |
| Nuclear Repulsion | 2110.32803102 | Eh |
Report data
This HTML file
