GENERAL INFO
| Title: | metconazole_trans_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465627 |
| 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 | 1.733582 |
| O2 | H38 | 0.964002 |
| O2 | C6 | 1.416518 |
| N3 | N4 | 1.345495 |
| N3 | C16 | 1.312825 |
| N3 | C11 | 1.461593 |
| N4 | C21 | 1.292751 |
| N5 | C21 | 1.353401 |
| N5 | C16 | 1.328406 |
| N5 | H45 | 1.013373 |
| C6 | C7 | 1.564699 |
| C6 | C8 | 1.570633 |
| C6 | C11 | 1.523936 |
| C7 | C14 | 1.532720 |
| C7 | C13 | 1.523920 |
| C7 | C9 | 1.532456 |
| C8 | C10 | 1.547120 |
| C8 | H23 | 1.094072 |
| C8 | C12 | 1.538094 |
| C9 | H24 | 1.095080 |
| C9 | H25 | 1.091706 |
| C9 | C10 | 1.521721 |
| C10 | H27 | 1.090574 |
| C10 | H26 | 1.092611 |
| C11 | H29 | 1.090724 |
| C11 | H28 | 1.088069 |
| C12 | H31 | 1.092507 |
| C12 | C15 | 1.504397 |
| C12 | H30 | 1.094309 |
| C13 | H32 | 1.089806 |
| C13 | H34 | 1.092640 |
| C13 | H33 | 1.091878 |
| C14 | H35 | 1.091722 |
| C14 | H36 | 1.091515 |
| C14 | H37 | 1.090303 |
| C15 | C17 | 1.391493 |
| C15 | C18 | 1.395073 |
| C16 | H39 | 1.074979 |
| C17 | H40 | 1.083877 |
| C17 | C19 | 1.388320 |
| C18 | H41 | 1.083958 |
| C18 | C20 | 1.385605 |
| C19 | H42 | 1.081971 |
| C19 | C22 | 1.384444 |
| C20 | H43 | 1.082098 |
| C20 | C22 | 1.386902 |
| C21 | H44 | 1.077271 |
Solvation input
| CPCM Dielectric | -0.09746176Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1361.29820237 | Eh |
| Nuclear Repulsion | 2109.24196878 | Eh |
| Electronic Energy | -3470.54017115 | Eh |
| One Electron Energy | -6027.57666363 | Eh |
| Two Electron Energy | 2557.03649248 | Eh |
| Potential Energy | -2717.74050629 | Eh |
| Kinetic Energy | 1356.44230392 | Eh |
| Virial Ratio | 2.00357988 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.72454 | -41.61834 | 0.10621 |
| y | -5.22782 | 5.63877 | 0.41094 |
| z | -1.68358 | 3.78070 | 2.09712 |
| μ [Debye] | 5.43854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29820237 | Eh |
| Dispersion correction | -0.03009574 | Eh |
| Final Single Point Energy | -1361.32829812 | Eh |
| CPCM Dielectric | -0.09746176 | Eh |
| Nuclear Repulsion | 2109.24196878 | Eh |
Report data
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