GENERAL INFO
| Title: | metconazole_cis_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207768 |
| 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 | 1.734197 |
| O2 | C6 | 1.414137 |
| O2 | H38 | 0.963331 |
| N3 | C11 | 1.447081 |
| N3 | N4 | 1.335416 |
| N3 | C16 | 1.334784 |
| N4 | C21 | 1.309565 |
| N5 | C21 | 1.346596 |
| N5 | C16 | 1.312883 |
| C6 | C7 | 1.558740 |
| C6 | C8 | 1.546919 |
| C6 | C11 | 1.525933 |
| C7 | C9 | 1.541649 |
| C7 | C13 | 1.531293 |
| C7 | C14 | 1.526459 |
| C8 | C10 | 1.540739 |
| C8 | C12 | 1.529794 |
| C8 | H23 | 1.094301 |
| C9 | C10 | 1.538164 |
| C9 | H25 | 1.094849 |
| C9 | H24 | 1.091247 |
| C10 | H26 | 1.092571 |
| C10 | H27 | 1.089872 |
| C11 | H29 | 1.091651 |
| C11 | H28 | 1.087339 |
| C12 | C15 | 1.503564 |
| C12 | H31 | 1.093899 |
| C12 | H30 | 1.091393 |
| C13 | H34 | 1.091962 |
| C13 | H33 | 1.091252 |
| C13 | H32 | 1.091075 |
| C14 | H35 | 1.092663 |
| C14 | H36 | 1.090072 |
| C14 | H37 | 1.089939 |
| C15 | C17 | 1.393776 |
| C15 | C18 | 1.391421 |
| C16 | H39 | 1.077526 |
| C17 | C19 | 1.385899 |
| C17 | H40 | 1.083902 |
| C18 | C20 | 1.387935 |
| C18 | H41 | 1.083347 |
| C19 | C22 | 1.386676 |
| C19 | H42 | 1.081870 |
| C20 | C22 | 1.384540 |
| C20 | H43 | 1.081832 |
| C21 | H44 | 1.079130 |
Solvation input
| CPCM Dielectric | -0.02666868Eh |
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 | -1360.85356350 | Eh |
| Nuclear Repulsion | 1950.03605688 | Eh |
| Electronic Energy | -3310.88962038 | Eh |
| One Electron Energy | -5731.92625331 | Eh |
| Two Electron Energy | 2421.03663293 | Eh |
| Potential Energy | -2716.98322158 | Eh |
| Kinetic Energy | 1356.12965808 | Eh |
| Virial Ratio | 2.00348337 | |
| Dispersion correction | -0.025308494 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.11304 | 27.27468 | 0.16164 |
| y | -9.25536 | 10.47611 | 1.22075 |
| z | -1.92141 | 1.84753 | -0.07388 |
| μ [Debye] | 3.13562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8535635 | Eh |
| Final Single Point Energy | -1360.87887199 | |
| CPCM Dielectric | -0.02666868 | Eh |
| Nuclear Repulsion | 1950.03605688 | Eh |
| Dispersion correction | -0.025308494 | Eh |
Report data
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