GENERAL INFO
| Title: | triticonazole_E_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205642 |
| 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 |
|---|---|---|
| O1 | C6 | 1.397920 |
| O1 | H28 | 0.962844 |
| N2 | C10 | 1.441002 |
| N2 | C14 | 1.334414 |
| N2 | N3 | 1.333866 |
| N3 | C15 | 1.309074 |
| N4 | C15 | 1.347970 |
| N4 | C14 | 1.313095 |
| C5 | C6 | 1.565428 |
| C5 | C7 | 1.541042 |
| C5 | C11 | 1.531131 |
| C5 | C12 | 1.523282 |
| C6 | C10 | 1.537721 |
| C6 | C8 | 1.513614 |
| C7 | C9 | 1.544300 |
| C7 | H17 | 1.092116 |
| C7 | H16 | 1.090990 |
| C8 | C9 | 1.505134 |
| C8 | C13 | 1.332621 |
| C9 | H19 | 1.093156 |
| C9 | H18 | 1.090057 |
| C10 | H21 | 1.089932 |
| C10 | H20 | 1.088156 |
| C11 | H24 | 1.092253 |
| C11 | H22 | 1.092161 |
| C11 | H23 | 1.091334 |
| C12 | H27 | 1.092154 |
| C12 | H25 | 1.092081 |
| C12 | H26 | 1.091006 |
| C13 | C31 | 1.476210 |
| C13 | H42 | 1.087802 |
| C14 | H29 | 1.078599 |
| C15 | H30 | 1.079201 |
| C31 | C34 | 1.396649 |
| C31 | C33 | 1.392984 |
| C32 | Cl41 | 1.733104 |
| C32 | C35 | 1.386007 |
| C32 | C36 | 1.385418 |
| C33 | C36 | 1.386483 |
| C33 | H37 | 1.080124 |
| C34 | C35 | 1.385308 |
| C34 | H38 | 1.083321 |
| C35 | H39 | 1.081733 |
| C36 | H40 | 1.081704 |
Solvation input
| CPCM Dielectric | -0.02416401Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.61816858 | Eh |
| Nuclear Repulsion | 1995.17743931 | Eh |
| Electronic Energy | -3354.79560789 | Eh |
| One Electron Energy | -5821.51812189 | Eh |
| Two Electron Energy | 2466.72251400 | Eh |
| Potential Energy | -2714.59626141 | Eh |
| Kinetic Energy | 1354.97809283 | Eh |
| Virial Ratio | 2.00342447 | |
| Dispersion correction | -0.025537958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.80570 | -34.48460 | 2.32110 |
| y | 3.24598 | -1.90356 | 1.34242 |
| z | 1.68308 | -1.42140 | 0.26168 |
| μ [Debye] | 6.84782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61816858 | Eh |
| Final Single Point Energy | -1359.64370654 | |
| CPCM Dielectric | -0.02416401 | Eh |
| Nuclear Repulsion | 1995.17743931 | Eh |
| Dispersion correction | -0.025537958 | Eh |
Report data
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