GENERAL INFO
| Title: | cyproconazole_RS_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210277 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H18ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.733019 |
| O2 | C10 | 1.405185 |
| O2 | H32 | 0.970353 |
| N3 | C12 | 1.445173 |
| N3 | N4 | 1.335846 |
| N3 | C18 | 1.331533 |
| N4 | C20 | 1.310671 |
| N5 | C20 | 1.343878 |
| N5 | C18 | 1.313806 |
| C6 | C9 | 1.514046 |
| C6 | C7 | 1.499242 |
| C6 | C8 | 1.496925 |
| C6 | H21 | 1.085439 |
| C7 | C8 | 1.497064 |
| C7 | H22 | 1.084042 |
| C7 | H23 | 1.083104 |
| C8 | H25 | 1.084219 |
| C8 | H24 | 1.082807 |
| C9 | C10 | 1.547481 |
| C9 | C11 | 1.526395 |
| C9 | H26 | 1.096800 |
| C10 | C12 | 1.544937 |
| C10 | C13 | 1.525934 |
| C11 | H28 | 1.090709 |
| C11 | H29 | 1.090647 |
| C11 | H27 | 1.090597 |
| C12 | H30 | 1.089676 |
| C12 | H31 | 1.088403 |
| C13 | C14 | 1.393849 |
| C13 | C15 | 1.389549 |
| C14 | C16 | 1.385212 |
| C14 | H33 | 1.083427 |
| C15 | C17 | 1.388084 |
| C15 | H34 | 1.081139 |
| C16 | C19 | 1.385937 |
| C16 | H35 | 1.081669 |
| C17 | C19 | 1.383448 |
| C17 | H36 | 1.081847 |
| C18 | H37 | 1.078701 |
| C20 | H38 | 1.078911 |
Solvation input
| CPCM Dielectric | -0.02494671Eh |
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 | -1282.18683882 | Eh |
| Nuclear Repulsion | 1722.42454171 | Eh |
| Electronic Energy | -3004.61138053 | Eh |
| One Electron Energy | -5173.15161690 | Eh |
| Two Electron Energy | 2168.54023636 | Eh |
| Potential Energy | -2560.08211486 | Eh |
| Kinetic Energy | 1277.89527603 | Eh |
| Virial Ratio | 2.00335831 | |
| Dispersion correction | -0.021318554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.12068 | -30.66693 | 1.45375 |
| y | -5.96095 | 5.56388 | -0.39707 |
| z | 1.02361 | 0.11461 | 1.13823 |
| μ [Debye] | 4.80031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1282.18683882 | Eh |
| Final Single Point Energy | -1282.20815738 | |
| CPCM Dielectric | -0.02494671 | Eh |
| Nuclear Repulsion | 1722.42454171 | Eh |
| Dispersion correction | -0.021318554 | Eh |
Report data
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