GENERAL INFO
| Title: | metconazole_trans_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465637 |
| 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 | 1.735039 |
| O2 | H38 | 0.964184 |
| O2 | C6 | 1.408483 |
| N3 | C16 | 1.314413 |
| N3 | N4 | 1.345901 |
| N3 | C11 | 1.460063 |
| N4 | C21 | 1.293390 |
| N5 | C16 | 1.326303 |
| N5 | H45 | 1.013936 |
| N5 | C21 | 1.354186 |
| C6 | C7 | 1.560848 |
| C6 | C11 | 1.536395 |
| C6 | C8 | 1.546846 |
| C7 | C14 | 1.524925 |
| C7 | C9 | 1.541503 |
| C7 | C13 | 1.535265 |
| C8 | C12 | 1.529348 |
| C8 | C10 | 1.528865 |
| C8 | H23 | 1.095641 |
| C9 | H25 | 1.092172 |
| C9 | H24 | 1.090875 |
| C9 | C10 | 1.542959 |
| C10 | H26 | 1.092823 |
| C10 | H27 | 1.089781 |
| C11 | H29 | 1.087363 |
| C11 | H28 | 1.088754 |
| C12 | C15 | 1.502985 |
| C12 | H31 | 1.093618 |
| C12 | H30 | 1.092490 |
| C13 | H34 | 1.090651 |
| C13 | H33 | 1.092295 |
| C13 | H32 | 1.090662 |
| C14 | H36 | 1.092860 |
| C14 | H37 | 1.091845 |
| C14 | H35 | 1.088600 |
| C15 | C18 | 1.393358 |
| C15 | C17 | 1.391569 |
| C16 | H39 | 1.075570 |
| C17 | C19 | 1.387968 |
| C17 | H40 | 1.083241 |
| C18 | C20 | 1.386247 |
| C18 | H41 | 1.083612 |
| C19 | C22 | 1.385096 |
| C19 | H42 | 1.081660 |
| C20 | C22 | 1.386209 |
| C20 | H43 | 1.081775 |
| C21 | H44 | 1.076511 |
Solvation input
| CPCM Dielectric | -0.11594955Eh |
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 | -1361.29590294 | Eh |
| Nuclear Repulsion | 1966.49731772 | Eh |
| Electronic Energy | -3327.79322066 | Eh |
| One Electron Energy | -5744.76654139 | Eh |
| Two Electron Energy | 2416.97332073 | Eh |
| Potential Energy | -2717.74272218 | Eh |
| Kinetic Energy | 1356.44681924 | Eh |
| Virial Ratio | 2.00357484 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.97212 | 25.54022 | -4.43190 |
| y | 13.48640 | -5.91726 | 7.56914 |
| z | -4.14040 | 1.43740 | -2.70300 |
| μ [Debye] | 23.32919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29590294 | Eh |
| Dispersion correction | -0.02531315 | Eh |
| Final Single Point Energy | -1361.32121609 | Eh |
| CPCM Dielectric | -0.11594955 | Eh |
| Nuclear Repulsion | 1966.49731772 | Eh |
Report data
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