GENERAL INFO
| Title: | metconazole_trans_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207682 |
| 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 | 1.734151 |
| O2 | C6 | 1.418971 |
| O2 | H38 | 0.963347 |
| N3 | C11 | 1.448775 |
| N3 | N4 | 1.336532 |
| N3 | C16 | 1.333015 |
| N4 | C21 | 1.308356 |
| N5 | C21 | 1.345601 |
| N5 | C16 | 1.312900 |
| C6 | C8 | 1.569554 |
| C6 | C7 | 1.559540 |
| C6 | C11 | 1.527812 |
| C7 | C9 | 1.536137 |
| C7 | C14 | 1.531494 |
| C7 | C13 | 1.525786 |
| C8 | C10 | 1.541815 |
| C8 | C12 | 1.535291 |
| C8 | H23 | 1.093603 |
| C9 | C10 | 1.523230 |
| C9 | H24 | 1.096221 |
| C9 | H25 | 1.091601 |
| C10 | H26 | 1.092771 |
| C10 | H27 | 1.089899 |
| C11 | H28 | 1.091261 |
| C11 | H29 | 1.086399 |
| C12 | C15 | 1.503360 |
| C12 | H30 | 1.092542 |
| C12 | H31 | 1.092540 |
| C13 | H32 | 1.092276 |
| C13 | H33 | 1.090047 |
| C13 | H34 | 1.089841 |
| C14 | H37 | 1.091779 |
| C14 | H35 | 1.090668 |
| C14 | H36 | 1.090008 |
| C15 | C17 | 1.393822 |
| C15 | C18 | 1.391112 |
| C16 | H39 | 1.076689 |
| C17 | C19 | 1.385599 |
| C17 | H40 | 1.083622 |
| C18 | C20 | 1.388390 |
| C18 | H41 | 1.083095 |
| C19 | C22 | 1.386914 |
| C19 | H42 | 1.081572 |
| C20 | C22 | 1.384317 |
| C20 | H43 | 1.081568 |
| C21 | H44 | 1.078790 |
Solvation input
| CPCM Dielectric | -0.03063431Eh |
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 | -1360.84029015 | Eh |
| Nuclear Repulsion | 1955.10197751 | Eh |
| Electronic Energy | -3315.94226765 | Eh |
| One Electron Energy | -5742.02603996 | Eh |
| Two Electron Energy | 2426.08377230 | Eh |
| Potential Energy | -2716.98900668 | Eh |
| Kinetic Energy | 1356.14871654 | Eh |
| Virial Ratio | 2.00345948 | |
| Dispersion correction | -0.025521609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.97853 | 26.14609 | 0.16757 |
| y | -10.22320 | 11.44014 | 1.21694 |
| z | -6.11431 | 6.41561 | 0.30129 |
| μ [Debye] | 3.21494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84029015 | Eh |
| Final Single Point Energy | -1360.86581176 | |
| CPCM Dielectric | -0.03063431 | Eh |
| Nuclear Repulsion | 1955.10197751 | Eh |
| Dispersion correction | -0.025521609 | Eh |
Report data
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