GENERAL INFO
| Title: | triticonazole_Z_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205584 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.733966 |
| O2 | C7 | 1.399595 |
| O2 | H35 | 0.969262 |
| N3 | C11 | 1.443872 |
| N3 | N4 | 1.335472 |
| N3 | C16 | 1.331463 |
| N4 | C19 | 1.311489 |
| N5 | C19 | 1.343792 |
| N5 | C16 | 1.314140 |
| C6 | C7 | 1.551890 |
| C6 | C8 | 1.538563 |
| C6 | C12 | 1.530983 |
| C6 | C13 | 1.523302 |
| C7 | C11 | 1.546641 |
| C7 | C9 | 1.515928 |
| C8 | C10 | 1.540226 |
| C8 | H24 | 1.092728 |
| C8 | H23 | 1.090879 |
| C9 | C10 | 1.506575 |
| C9 | C14 | 1.327741 |
| C10 | H26 | 1.092666 |
| C10 | H25 | 1.091842 |
| C11 | H28 | 1.090687 |
| C11 | H27 | 1.088574 |
| C12 | H29 | 1.092040 |
| C12 | H30 | 1.091707 |
| C12 | H31 | 1.090204 |
| C13 | H32 | 1.091932 |
| C13 | H33 | 1.091867 |
| C13 | H34 | 1.091381 |
| C14 | C15 | 1.478207 |
| C14 | H36 | 1.086334 |
| C15 | C17 | 1.393513 |
| C15 | C18 | 1.393113 |
| C16 | H37 | 1.078804 |
| C17 | C20 | 1.386751 |
| C17 | H38 | 1.082855 |
| C18 | C21 | 1.386893 |
| C18 | H39 | 1.082784 |
| C19 | H40 | 1.078821 |
| C20 | C22 | 1.386000 |
| C20 | H41 | 1.081692 |
| C21 | C22 | 1.385290 |
| C21 | H42 | 1.081755 |
Solvation input
| CPCM Dielectric | -0.02554002Eh |
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 | -1359.62577685 | Eh |
| Nuclear Repulsion | 1956.93698269 | Eh |
| Electronic Energy | -3316.56275954 | Eh |
| One Electron Energy | -5744.88305895 | Eh |
| Two Electron Energy | 2428.32029941 | Eh |
| Potential Energy | -2714.60685714 | Eh |
| Kinetic Energy | 1354.98108029 | Eh |
| Virial Ratio | 2.00342787 | |
| Dispersion correction | -0.024464557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.08892 | 32.67913 | -1.40979 |
| y | 13.69598 | -12.90757 | 0.78841 |
| z | -2.37605 | 1.08242 | -1.29364 |
| μ [Debye] | 5.26011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62577685 | Eh |
| Final Single Point Energy | -1359.6502414 | |
| CPCM Dielectric | -0.02554002 | Eh |
| Nuclear Repulsion | 1956.93698269 | Eh |
| Dispersion correction | -0.024464557 | Eh |
Report data
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