GENERAL INFO
| Title: | metconazole_cis_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436297 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734878 |
| O2 | C6 | 1.409248 |
| O2 | H38 | 0.968966 |
| N3 | N4 | 1.335463 |
| N3 | C11 | 1.448669 |
| N3 | C16 | 1.332152 |
| N4 | C21 | 1.311066 |
| N5 | C21 | 1.344079 |
| N5 | C16 | 1.314231 |
| C6 | C7 | 1.563448 |
| C6 | C8 | 1.553430 |
| C6 | C11 | 1.535590 |
| C7 | C13 | 1.531373 |
| C7 | C14 | 1.525667 |
| C7 | C9 | 1.533432 |
| C8 | C10 | 1.546540 |
| C8 | H23 | 1.094747 |
| C8 | C12 | 1.533650 |
| C9 | C10 | 1.527263 |
| C9 | H25 | 1.092813 |
| C9 | H24 | 1.092393 |
| C10 | H27 | 1.091535 |
| C10 | H26 | 1.091881 |
| C11 | H29 | 1.090184 |
| C11 | H28 | 1.088030 |
| C12 | C15 | 1.502583 |
| C12 | H31 | 1.090753 |
| C12 | H30 | 1.093914 |
| C13 | H32 | 1.092101 |
| C13 | H34 | 1.091612 |
| C13 | H33 | 1.091953 |
| C14 | H37 | 1.090257 |
| C14 | H36 | 1.092788 |
| C14 | H35 | 1.090870 |
| C15 | C17 | 1.392413 |
| C15 | C18 | 1.393628 |
| C16 | H39 | 1.078864 |
| C17 | H40 | 1.081963 |
| C17 | C19 | 1.387158 |
| C18 | C20 | 1.386562 |
| C18 | H41 | 1.084042 |
| C19 | H42 | 1.081881 |
| C19 | C22 | 1.385260 |
| C20 | C22 | 1.386037 |
| C20 | H43 | 1.081897 |
| C21 | H44 | 1.078911 |
Solvation input
| CPCM Dielectric | -0.02209472Eh |
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 | -1360.85409467 | Eh |
| Nuclear Repulsion | 2031.57552506 | Eh |
| Electronic Energy | -3392.42961973 | Eh |
| One Electron Energy | -5895.54453979 | Eh |
| Two Electron Energy | 2503.11492005 | Eh |
| Potential Energy | -2716.99044643 | Eh |
| Kinetic Energy | 1356.13635176 | Eh |
| Virial Ratio | 2.00347881 | |
| Dispersion correction | -0.026912101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.26199 | 36.99434 | -1.26766 |
| y | 1.78719 | -1.10958 | 0.67761 |
| z | 2.76194 | -1.37218 | 1.38976 |
| μ [Debye] | 5.08204 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85409467 | Eh |
| Final Single Point Energy | -1360.88100677 | |
| CPCM Dielectric | -0.02209472 | Eh |
| Nuclear Repulsion | 2031.57552506 | Eh |
| Dispersion correction | -0.026912101 | Eh |
Report data
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