GENERAL INFO
| Title: | metconazole_trans_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207685 |
| 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 | 1.734864 |
| O2 | C6 | 1.409576 |
| O2 | H38 | 0.969807 |
| N3 | C11 | 1.449686 |
| N3 | N4 | 1.337034 |
| N3 | C16 | 1.329530 |
| N4 | C21 | 1.310355 |
| N5 | C21 | 1.344119 |
| N5 | C16 | 1.314005 |
| C6 | C7 | 1.562177 |
| C6 | C8 | 1.547265 |
| C6 | C11 | 1.540385 |
| C7 | C9 | 1.540749 |
| C7 | C13 | 1.533590 |
| C7 | C14 | 1.527302 |
| C8 | C12 | 1.530906 |
| C8 | C10 | 1.530306 |
| C8 | H23 | 1.094691 |
| C9 | C10 | 1.541655 |
| C9 | H25 | 1.092399 |
| C9 | H24 | 1.091096 |
| C10 | H26 | 1.093384 |
| C10 | H27 | 1.089926 |
| C11 | H29 | 1.089491 |
| C11 | H28 | 1.089390 |
| C12 | C15 | 1.504120 |
| C12 | H31 | 1.093044 |
| C12 | H30 | 1.091278 |
| C13 | H32 | 1.091403 |
| C13 | H33 | 1.090218 |
| C13 | H34 | 1.090135 |
| C14 | H36 | 1.092103 |
| C14 | H37 | 1.091703 |
| C14 | H35 | 1.090500 |
| C15 | C17 | 1.393445 |
| C15 | C18 | 1.391623 |
| C16 | H39 | 1.078620 |
| C17 | C19 | 1.386328 |
| C17 | H40 | 1.083589 |
| C18 | C20 | 1.388017 |
| C18 | H41 | 1.083242 |
| C19 | C22 | 1.386324 |
| C19 | H42 | 1.081569 |
| C20 | C22 | 1.384781 |
| C20 | H43 | 1.081479 |
| C21 | H44 | 1.078354 |
Solvation input
| CPCM Dielectric | -0.03072631Eh |
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 | -1360.84237286 | Eh |
| Nuclear Repulsion | 1984.66896454 | Eh |
| Electronic Energy | -3345.51133739 | Eh |
| One Electron Energy | -5801.42850878 | Eh |
| Two Electron Energy | 2455.91717139 | Eh |
| Potential Energy | -2716.98525064 | Eh |
| Kinetic Energy | 1356.14287778 | Eh |
| Virial Ratio | 2.00346534 | |
| Dispersion correction | -0.025404070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.20566 | 33.86867 | -1.33700 |
| y | -5.47180 | 5.61292 | 0.14112 |
| z | -6.75182 | 5.18464 | -1.56717 |
| μ [Debye] | 5.24838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84237286 | Eh |
| Final Single Point Energy | -1360.86777693 | |
| CPCM Dielectric | -0.03072631 | Eh |
| Nuclear Repulsion | 1984.66896454 | Eh |
| Dispersion correction | -0.025404070 | Eh |
Report data
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