GENERAL INFO
| Title: | metconazole_trans_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207694 |
| 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 | 1.735293 |
| O2 | C6 | 1.407631 |
| O2 | H38 | 0.964278 |
| N3 | C11 | 1.449772 |
| N3 | N4 | 1.336116 |
| N3 | C16 | 1.335624 |
| N4 | C21 | 1.309725 |
| N5 | C21 | 1.345554 |
| N5 | C16 | 1.313506 |
| C6 | C7 | 1.569027 |
| C6 | C8 | 1.541127 |
| C6 | C11 | 1.539309 |
| C7 | C9 | 1.541366 |
| C7 | C13 | 1.533178 |
| C7 | C14 | 1.528755 |
| C8 | C10 | 1.530512 |
| C8 | C12 | 1.530358 |
| C8 | H23 | 1.094690 |
| C9 | C10 | 1.540612 |
| C9 | H25 | 1.092445 |
| C9 | H24 | 1.091379 |
| C10 | H26 | 1.093289 |
| C10 | H27 | 1.090035 |
| C11 | H29 | 1.090998 |
| C11 | H28 | 1.088931 |
| C12 | C15 | 1.505159 |
| C12 | H31 | 1.093232 |
| C12 | H30 | 1.090415 |
| C13 | H32 | 1.091361 |
| C13 | H33 | 1.090992 |
| C13 | H34 | 1.089894 |
| C14 | H36 | 1.093684 |
| C14 | H37 | 1.091794 |
| C14 | H35 | 1.090209 |
| C15 | C18 | 1.393471 |
| C15 | C17 | 1.391801 |
| C16 | H39 | 1.076645 |
| C17 | C19 | 1.387778 |
| C17 | H40 | 1.083336 |
| C18 | C20 | 1.386313 |
| C18 | H41 | 1.083713 |
| C19 | C22 | 1.384636 |
| C19 | H42 | 1.081686 |
| C20 | C22 | 1.386177 |
| C20 | H43 | 1.081723 |
| C21 | H44 | 1.078823 |
Solvation input
| CPCM Dielectric | -0.02881792Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84939589 | Eh |
| Nuclear Repulsion | 1978.00866430 | Eh |
| Electronic Energy | -3338.85806019 | Eh |
| One Electron Energy | -5788.33534498 | Eh |
| Two Electron Energy | 2449.47728479 | Eh |
| Potential Energy | -2716.96348573 | Eh |
| Kinetic Energy | 1356.11408984 | Eh |
| Virial Ratio | 2.00349182 | |
| Dispersion correction | -0.025386081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.01047 | 34.16426 | -2.84622 |
| y | -5.59220 | 5.91271 | 0.32050 |
| z | -5.87713 | 5.48587 | -0.39126 |
| μ [Debye] | 7.34784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84939589 | Eh |
| Final Single Point Energy | -1360.87478197 | |
| CPCM Dielectric | -0.02881792 | Eh |
| Nuclear Repulsion | 1978.0086643 | Eh |
| Dispersion correction | -0.025386081 | Eh |
Report data
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