GENERAL INFO
| Title: | metconazole_trans_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207715 |
| 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 | 1.734315 |
| O2 | C6 | 1.414438 |
| O2 | H38 | 0.969949 |
| N3 | C11 | 1.452514 |
| N3 | N4 | 1.336011 |
| N3 | C16 | 1.332912 |
| N4 | C21 | 1.310417 |
| N5 | C21 | 1.343831 |
| N5 | C16 | 1.313764 |
| C6 | C7 | 1.570541 |
| C6 | C8 | 1.548788 |
| C6 | C11 | 1.533024 |
| C7 | C9 | 1.554310 |
| C7 | C14 | 1.532115 |
| C7 | C13 | 1.529753 |
| C8 | C12 | 1.538432 |
| C8 | C10 | 1.529156 |
| C8 | H23 | 1.095389 |
| C9 | C10 | 1.528662 |
| C9 | H25 | 1.093478 |
| C9 | H24 | 1.091648 |
| C10 | H26 | 1.091591 |
| C10 | H27 | 1.090712 |
| C11 | H29 | 1.092509 |
| C11 | H28 | 1.087053 |
| C12 | C15 | 1.503270 |
| C12 | H31 | 1.092082 |
| C12 | H30 | 1.091388 |
| C13 | H33 | 1.092444 |
| C13 | H34 | 1.092396 |
| C13 | H32 | 1.088817 |
| C14 | H35 | 1.092298 |
| C14 | H36 | 1.091692 |
| C14 | H37 | 1.090803 |
| C15 | C17 | 1.393829 |
| C15 | C18 | 1.391346 |
| C16 | H39 | 1.078922 |
| C17 | C19 | 1.385453 |
| C17 | H40 | 1.084126 |
| C18 | C20 | 1.388272 |
| C18 | H41 | 1.083448 |
| C19 | C22 | 1.386677 |
| C19 | H42 | 1.081676 |
| C20 | C22 | 1.384352 |
| C20 | H43 | 1.081750 |
| C21 | H44 | 1.078833 |
Solvation input
| CPCM Dielectric | -0.02487891Eh |
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 | -1360.85049454 | Eh |
| Nuclear Repulsion | 1993.86707069 | Eh |
| Electronic Energy | -3354.71756522 | Eh |
| One Electron Energy | -5819.78745079 | Eh |
| Two Electron Energy | 2465.06988557 | Eh |
| Potential Energy | -2716.97736622 | Eh |
| Kinetic Energy | 1356.12687169 | Eh |
| Virial Ratio | 2.00348317 | |
| Dispersion correction | -0.025830685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.13332 | 35.97881 | -1.15451 |
| y | -2.04867 | 2.36262 | 0.31395 |
| z | -9.46302 | 7.84655 | -1.61648 |
| μ [Debye] | 5.11177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85049454 | Eh |
| Final Single Point Energy | -1360.87632522 | |
| CPCM Dielectric | -0.02487891 | Eh |
| Nuclear Repulsion | 1993.86707069 | Eh |
| Dispersion correction | -0.025830685 | Eh |
Report data
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