GENERAL INFO
| Title: | metconazole_trans_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207698 |
| 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 | 1.733904 |
| O2 | C6 | 1.415507 |
| O2 | H38 | 0.968050 |
| N3 | C11 | 1.449275 |
| N3 | N4 | 1.335652 |
| N3 | C16 | 1.333070 |
| N4 | C21 | 1.310748 |
| N5 | C21 | 1.344559 |
| N5 | C16 | 1.313554 |
| C6 | C8 | 1.568603 |
| C6 | C7 | 1.565652 |
| C6 | C11 | 1.535091 |
| C7 | C9 | 1.534183 |
| C7 | C14 | 1.532387 |
| C7 | C13 | 1.526116 |
| C8 | C10 | 1.538931 |
| C8 | C12 | 1.532571 |
| C8 | H23 | 1.091754 |
| C9 | C10 | 1.518944 |
| C9 | H24 | 1.093791 |
| C9 | H25 | 1.092354 |
| C10 | H26 | 1.093587 |
| C10 | H27 | 1.091103 |
| C11 | H28 | 1.089756 |
| C11 | H29 | 1.088009 |
| C12 | C15 | 1.507453 |
| C12 | H30 | 1.095455 |
| C12 | H31 | 1.093472 |
| C13 | H34 | 1.092394 |
| C13 | H32 | 1.090670 |
| C13 | H33 | 1.090452 |
| C14 | H36 | 1.092245 |
| C14 | H35 | 1.091145 |
| C14 | H37 | 1.091131 |
| C15 | C17 | 1.393609 |
| C15 | C18 | 1.392341 |
| C16 | H39 | 1.078882 |
| C17 | C19 | 1.385859 |
| C17 | H40 | 1.082675 |
| C18 | C20 | 1.387453 |
| C18 | H41 | 1.083662 |
| C19 | C22 | 1.385814 |
| C19 | H42 | 1.081817 |
| C20 | C22 | 1.384787 |
| C20 | H43 | 1.081792 |
| C21 | H44 | 1.078857 |
Solvation input
| CPCM Dielectric | -0.02552015Eh |
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 | -1360.85013490 | Eh |
| Nuclear Repulsion | 2012.17047254 | Eh |
| Electronic Energy | -3373.02060744 | Eh |
| One Electron Energy | -5856.42927647 | Eh |
| Two Electron Energy | 2483.40866903 | Eh |
| Potential Energy | -2716.97606745 | Eh |
| Kinetic Energy | 1356.12593255 | Eh |
| Virial Ratio | 2.00348360 | |
| Dispersion correction | -0.026353983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.01321 | 36.89031 | -1.12290 |
| y | 1.76671 | -0.33362 | 1.43309 |
| z | -6.03730 | 4.97222 | -1.06507 |
| μ [Debye] | 5.36134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.8501349 | Eh |
| Final Single Point Energy | -1360.87648888 | |
| CPCM Dielectric | -0.02552015 | Eh |
| Nuclear Repulsion | 2012.17047254 | Eh |
| Dispersion correction | -0.026353983 | Eh |
Report data
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