GENERAL INFO
| Title: | metconazole_trans_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465633 |
| 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 | 1.734335 |
| O2 | H38 | 0.963780 |
| O2 | C6 | 1.410755 |
| N3 | C16 | 1.315668 |
| N3 | N4 | 1.346838 |
| N3 | C11 | 1.461985 |
| N4 | C21 | 1.294457 |
| N5 | C21 | 1.352857 |
| N5 | C16 | 1.326536 |
| N5 | H45 | 1.013723 |
| C6 | C7 | 1.569250 |
| C6 | C11 | 1.531332 |
| C6 | C8 | 1.555800 |
| C7 | C14 | 1.525064 |
| C7 | C13 | 1.533552 |
| C7 | C9 | 1.527575 |
| C8 | C10 | 1.546589 |
| C8 | H23 | 1.094759 |
| C8 | C12 | 1.528515 |
| C9 | H24 | 1.091356 |
| C9 | C10 | 1.532027 |
| C9 | H25 | 1.093170 |
| C10 | H27 | 1.090370 |
| C10 | H26 | 1.091313 |
| C11 | H28 | 1.086906 |
| C11 | H29 | 1.088584 |
| C12 | H31 | 1.093346 |
| C12 | C15 | 1.506838 |
| C12 | H30 | 1.095827 |
| C13 | H34 | 1.091394 |
| C13 | H33 | 1.090999 |
| C13 | H32 | 1.091255 |
| C14 | H36 | 1.090701 |
| C14 | H35 | 1.091546 |
| C14 | H37 | 1.092384 |
| C15 | C17 | 1.395219 |
| C15 | C18 | 1.393080 |
| C16 | H39 | 1.075050 |
| C17 | C19 | 1.385801 |
| C17 | H40 | 1.083598 |
| C18 | C20 | 1.387973 |
| C18 | H41 | 1.080899 |
| C19 | C22 | 1.384912 |
| C19 | H42 | 1.081697 |
| C20 | C22 | 1.384785 |
| C20 | H43 | 1.081744 |
| C21 | H44 | 1.076723 |
Solvation input
| CPCM Dielectric | -0.10950082Eh |
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 | -1361.29281108 | Eh |
| Nuclear Repulsion | 2106.23734459 | Eh |
| Electronic Energy | -3467.53015567 | Eh |
| One Electron Energy | -6021.67863441 | Eh |
| Two Electron Energy | 2554.14847874 | Eh |
| Potential Energy | -2717.74355868 | Eh |
| Kinetic Energy | 1356.45074759 | Eh |
| Virial Ratio | 2.00356966 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.79105 | 41.61659 | -0.17446 |
| y | -1.66111 | 4.05356 | 2.39245 |
| z | 2.27341 | -2.97007 | -0.69666 |
| μ [Debye] | 6.34921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29281108 | Eh |
| Dispersion correction | -0.02997816 | Eh |
| Final Single Point Energy | -1361.32278925 | Eh |
| CPCM Dielectric | -0.10950082 | Eh |
| Nuclear Repulsion | 2106.23734459 | Eh |
Report data
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