GENERAL INFO
| Title: | metconazole_trans_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207696 |
| 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 | 1.734313 |
| O2 | C6 | 1.407411 |
| O2 | H38 | 0.963280 |
| N3 | C11 | 1.450095 |
| N3 | C16 | 1.337148 |
| N3 | N4 | 1.335160 |
| N4 | C21 | 1.308049 |
| N5 | C21 | 1.346604 |
| N5 | C16 | 1.311981 |
| C6 | C7 | 1.559431 |
| C6 | C11 | 1.548585 |
| C6 | C8 | 1.543143 |
| C7 | C9 | 1.539797 |
| C7 | C13 | 1.535001 |
| C7 | C14 | 1.525144 |
| C8 | C10 | 1.533138 |
| C8 | C12 | 1.531156 |
| C8 | H23 | 1.093465 |
| C9 | C10 | 1.542331 |
| C9 | H25 | 1.092538 |
| C9 | H24 | 1.091370 |
| C10 | H26 | 1.093174 |
| C10 | H27 | 1.090040 |
| C11 | H28 | 1.089085 |
| C11 | H29 | 1.088871 |
| C12 | C15 | 1.503623 |
| C12 | H31 | 1.093853 |
| C12 | H30 | 1.092483 |
| C13 | H34 | 1.091845 |
| C13 | H33 | 1.091341 |
| C13 | H32 | 1.089806 |
| C14 | H36 | 1.094308 |
| C14 | H37 | 1.092395 |
| C14 | H35 | 1.088249 |
| C15 | C17 | 1.393463 |
| C15 | C18 | 1.391411 |
| C16 | H39 | 1.078287 |
| C17 | C19 | 1.385921 |
| C17 | H40 | 1.084005 |
| C18 | C20 | 1.388040 |
| C18 | H41 | 1.083421 |
| C19 | C22 | 1.386384 |
| C19 | H42 | 1.081931 |
| C20 | C22 | 1.384915 |
| C20 | H43 | 1.081902 |
| C21 | H44 | 1.079158 |
Solvation input
| CPCM Dielectric | -0.02607212Eh |
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 | -1360.84781753 | Eh |
| Nuclear Repulsion | 1944.93117887 | Eh |
| Electronic Energy | -3305.77899640 | Eh |
| One Electron Energy | -5721.61564252 | Eh |
| Two Electron Energy | 2415.83664612 | Eh |
| Potential Energy | -2716.96970593 | Eh |
| Kinetic Energy | 1356.12188840 | Eh |
| Virial Ratio | 2.00348489 | |
| Dispersion correction | -0.024890605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.56061 | 27.15617 | -0.40444 |
| y | -10.66089 | 11.28893 | 0.62804 |
| z | -3.84978 | 3.63713 | -0.21264 |
| μ [Debye] | 1.97414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84781753 | Eh |
| Final Single Point Energy | -1360.87270814 | |
| CPCM Dielectric | -0.02607212 | Eh |
| Nuclear Repulsion | 1944.93117887 | Eh |
| Dispersion correction | -0.024890605 | Eh |
Report data
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