GENERAL INFO
| Title: | metconazole_cis_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436300 |
| 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 | 1.735930 |
| O2 | C6 | 1.404912 |
| O2 | H38 | 0.969480 |
| N3 | C16 | 1.333225 |
| N3 | N4 | 1.337182 |
| N3 | C11 | 1.447763 |
| N4 | C21 | 1.310733 |
| N5 | C16 | 1.313895 |
| N5 | C21 | 1.344679 |
| C6 | C11 | 1.541465 |
| C6 | C7 | 1.560148 |
| C6 | C8 | 1.570808 |
| C7 | C9 | 1.530346 |
| C7 | C13 | 1.525711 |
| C7 | C14 | 1.533596 |
| C8 | H23 | 1.094273 |
| C8 | C10 | 1.540528 |
| C8 | C12 | 1.532167 |
| C9 | C10 | 1.522342 |
| C9 | H25 | 1.092326 |
| C9 | H24 | 1.095068 |
| C10 | H27 | 1.091161 |
| C10 | H26 | 1.093226 |
| C11 | H29 | 1.089426 |
| C11 | H28 | 1.090496 |
| C12 | C15 | 1.503982 |
| C12 | H30 | 1.094778 |
| C12 | H31 | 1.091281 |
| C13 | H34 | 1.091296 |
| C13 | H33 | 1.092239 |
| C13 | H32 | 1.092105 |
| C14 | H36 | 1.089933 |
| C14 | H37 | 1.092478 |
| C14 | H35 | 1.090355 |
| C15 | C17 | 1.393476 |
| C15 | C18 | 1.391494 |
| C16 | H39 | 1.078793 |
| C17 | C19 | 1.384708 |
| C17 | H40 | 1.083807 |
| C18 | C20 | 1.387798 |
| C18 | H41 | 1.083149 |
| C19 | C22 | 1.385521 |
| C19 | H42 | 1.081627 |
| C20 | H43 | 1.081936 |
| C20 | C22 | 1.383979 |
| C21 | H44 | 1.078442 |
Solvation input
| CPCM Dielectric | -0.02427657Eh |
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 | -1360.85222434 | Eh |
| Nuclear Repulsion | 2086.00023042 | Eh |
| Electronic Energy | -3446.85245476 | Eh |
| One Electron Energy | -6004.70616926 | Eh |
| Two Electron Energy | 2557.85371450 | Eh |
| Potential Energy | -2716.98101882 | Eh |
| Kinetic Energy | 1356.12879448 | Eh |
| Virial Ratio | 2.00348302 | |
| Dispersion correction | -0.029237986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.02589 | 40.67022 | -2.35567 |
| y | 4.86923 | -4.92696 | -0.05773 |
| z | 2.78878 | -1.61983 | 1.16896 |
| μ [Debye] | 6.68594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85222434 | Eh |
| Final Single Point Energy | -1360.88146233 | |
| CPCM Dielectric | -0.02427657 | Eh |
| Nuclear Repulsion | 2086.00023042 | Eh |
| Dispersion correction | -0.029237986 | Eh |
Report data
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