GENERAL INFO
| Title: | triticonazole_E_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205639 |
| 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 | 1.399767 |
| O1 | H28 | 0.963065 |
| N2 | C10 | 1.444360 |
| N2 | C14 | 1.337553 |
| N2 | N3 | 1.334233 |
| N3 | C15 | 1.309563 |
| N4 | C15 | 1.346729 |
| N4 | C14 | 1.311342 |
| C5 | C6 | 1.556029 |
| C5 | C7 | 1.536007 |
| C5 | C11 | 1.531133 |
| C5 | C12 | 1.523343 |
| C6 | C10 | 1.546560 |
| C6 | C8 | 1.517386 |
| C7 | C9 | 1.537037 |
| C7 | H17 | 1.092560 |
| C7 | H16 | 1.090873 |
| C8 | C9 | 1.512758 |
| C8 | C13 | 1.331049 |
| C9 | H19 | 1.092543 |
| C9 | H18 | 1.090860 |
| C10 | H21 | 1.089590 |
| C10 | H20 | 1.088381 |
| C11 | H23 | 1.091954 |
| C11 | H24 | 1.091939 |
| C11 | H22 | 1.089874 |
| C12 | H26 | 1.092051 |
| C12 | H25 | 1.091906 |
| C12 | H27 | 1.091188 |
| C13 | C31 | 1.477943 |
| C13 | H42 | 1.088340 |
| C14 | H29 | 1.079112 |
| C15 | H30 | 1.078999 |
| C31 | C33 | 1.395967 |
| C31 | C34 | 1.395611 |
| C32 | Cl41 | 1.733186 |
| C32 | C35 | 1.385780 |
| C32 | C36 | 1.384514 |
| C33 | C36 | 1.388056 |
| C33 | H37 | 1.082075 |
| C34 | C35 | 1.384220 |
| C34 | H38 | 1.081879 |
| C35 | H39 | 1.081549 |
| C36 | H40 | 1.081544 |
Solvation input
| CPCM Dielectric | -0.02348944Eh |
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 | -1359.61667160 | Eh |
| Nuclear Repulsion | 2018.48374339 | Eh |
| Electronic Energy | -3378.10041500 | Eh |
| One Electron Energy | -5868.13364774 | Eh |
| Two Electron Energy | 2490.03323274 | Eh |
| Potential Energy | -2714.59029957 | Eh |
| Kinetic Energy | 1354.97362797 | Eh |
| Virial Ratio | 2.00342667 | |
| Dispersion correction | -0.026514720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.99241 | -36.89803 | 2.09438 |
| y | 3.48211 | -3.09753 | 0.38458 |
| z | 1.16253 | -0.83731 | 0.32522 |
| μ [Debye] | 5.47527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6166716 | Eh |
| Final Single Point Energy | -1359.64318632 | |
| CPCM Dielectric | -0.02348944 | Eh |
| Nuclear Repulsion | 2018.48374339 | Eh |
| Dispersion correction | -0.026514720 | Eh |
Report data
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