GENERAL INFO
| Title: | metconazole_trans_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207686 |
| 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 | 1.734728 |
| O2 | C6 | 1.417168 |
| O2 | H38 | 0.963522 |
| N3 | C11 | 1.448014 |
| N3 | N4 | 1.336173 |
| N3 | C16 | 1.331489 |
| N4 | C21 | 1.307542 |
| N5 | C21 | 1.344847 |
| N5 | C16 | 1.312058 |
| C6 | C8 | 1.563349 |
| C6 | C7 | 1.558550 |
| C6 | C11 | 1.531341 |
| C7 | C9 | 1.533637 |
| C7 | C14 | 1.531787 |
| C7 | C13 | 1.524392 |
| C8 | C10 | 1.547288 |
| C8 | C12 | 1.535251 |
| C8 | H23 | 1.093877 |
| C9 | C10 | 1.527575 |
| C9 | H24 | 1.095199 |
| C9 | H25 | 1.091595 |
| C10 | H26 | 1.092578 |
| C10 | H27 | 1.089785 |
| C11 | H29 | 1.091081 |
| C11 | H28 | 1.086745 |
| C12 | C15 | 1.503307 |
| C12 | H30 | 1.092394 |
| C12 | H31 | 1.089946 |
| C13 | H32 | 1.092579 |
| C13 | H34 | 1.091790 |
| C13 | H33 | 1.089583 |
| C14 | H36 | 1.091522 |
| C14 | H37 | 1.091432 |
| C14 | H35 | 1.089914 |
| C15 | C18 | 1.394278 |
| C15 | C17 | 1.391236 |
| C16 | H39 | 1.077585 |
| C17 | C19 | 1.388660 |
| C17 | H40 | 1.083124 |
| C18 | C20 | 1.385386 |
| C18 | H41 | 1.083763 |
| C19 | C22 | 1.384357 |
| C19 | H42 | 1.081479 |
| C20 | C22 | 1.386812 |
| C20 | H43 | 1.081484 |
| C21 | H44 | 1.078750 |
Solvation input
| CPCM Dielectric | -0.03105557Eh |
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 | -1360.83915348 | Eh |
| Nuclear Repulsion | 1973.48505626 | Eh |
| Electronic Energy | -3334.32420974 | Eh |
| One Electron Energy | -5779.26578882 | Eh |
| Two Electron Energy | 2444.94157907 | Eh |
| Potential Energy | -2717.00150853 | Eh |
| Kinetic Energy | 1356.16235505 | Eh |
| Virial Ratio | 2.00344855 | |
| Dispersion correction | -0.025077162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.99876 | 34.61795 | -2.38081 |
| y | -2.26479 | 3.67592 | 1.41113 |
| z | -7.11705 | 6.76257 | -0.35448 |
| μ [Debye] | 7.09211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83915348 | Eh |
| Final Single Point Energy | -1360.86423064 | |
| CPCM Dielectric | -0.03105557 | Eh |
| Nuclear Repulsion | 1973.48505626 | Eh |
| Dispersion correction | -0.025077162 | Eh |
Report data
This HTML file
