GENERAL INFO
| Title: | triticonazole_Z_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205582 |
| 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 | 1.732265 |
| O2 | C7 | 1.398988 |
| O2 | H35 | 0.971055 |
| N3 | C11 | 1.450035 |
| N3 | N4 | 1.335027 |
| N3 | C16 | 1.331835 |
| N4 | C19 | 1.310421 |
| N5 | C19 | 1.343655 |
| N5 | C16 | 1.313731 |
| C6 | C7 | 1.561203 |
| C6 | C8 | 1.534243 |
| C6 | C12 | 1.532006 |
| C6 | C13 | 1.523402 |
| C7 | C11 | 1.547535 |
| C7 | C9 | 1.520218 |
| C8 | C10 | 1.537812 |
| C8 | H24 | 1.092877 |
| C8 | H23 | 1.090973 |
| C9 | C10 | 1.504846 |
| C9 | C14 | 1.334814 |
| C10 | H25 | 1.093023 |
| C10 | H26 | 1.092600 |
| C11 | H27 | 1.091984 |
| C11 | H28 | 1.088954 |
| C12 | H30 | 1.091968 |
| C12 | H31 | 1.091722 |
| C12 | H29 | 1.090344 |
| C13 | H32 | 1.092412 |
| C13 | H34 | 1.091610 |
| C13 | H33 | 1.089816 |
| C14 | C15 | 1.463700 |
| C14 | H36 | 1.085556 |
| C15 | C17 | 1.399186 |
| C15 | C18 | 1.397684 |
| C16 | H37 | 1.078950 |
| C17 | C20 | 1.383814 |
| C17 | H38 | 1.083286 |
| C18 | C21 | 1.385842 |
| C18 | H39 | 1.080240 |
| C19 | H40 | 1.078818 |
| C20 | C22 | 1.386346 |
| C20 | H41 | 1.081728 |
| C21 | C22 | 1.385251 |
| C21 | H42 | 1.081705 |
Solvation input
| CPCM Dielectric | -0.02579021Eh |
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 | -1359.62656585 | Eh |
| Nuclear Repulsion | 1897.92152411 | Eh |
| Electronic Energy | -3257.54808996 | Eh |
| One Electron Energy | -5626.73244855 | Eh |
| Two Electron Energy | 2369.18435859 | Eh |
| Potential Energy | -2714.60063809 | Eh |
| Kinetic Energy | 1354.97407224 | Eh |
| Virial Ratio | 2.00343364 | |
| Dispersion correction | -0.022919448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.96797 | 30.44413 | -0.52384 |
| y | 3.77965 | -3.53558 | 0.24407 |
| z | -2.95862 | 1.56487 | -1.39375 |
| μ [Debye] | 3.83510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62656585 | Eh |
| Final Single Point Energy | -1359.6494853 | |
| CPCM Dielectric | -0.02579021 | Eh |
| Nuclear Repulsion | 1897.92152411 | Eh |
| Dispersion correction | -0.022919448 | Eh |
Report data
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