GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_Enol_Neutral_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254926 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.528136 |
| C1 | C2 | 1.442679 |
| C1 | O17 | 1.220125 |
| C2 | C10 | 1.450993 |
| C2 | C3 | 1.414468 |
| C3 | C4 | 1.445909 |
| C3 | O15 | 1.299719 |
| C4 | C7 | 1.507953 |
| C4 | C5 | 1.345595 |
| C5 | C6 | 1.502093 |
| C5 | O16 | 1.330665 |
| C6 | C20 | 1.558366 |
| C6 | O18 | 1.402545 |
| C7 | C33 | 1.505163 |
| C7 | H8 | 1.091448 |
| C7 | H9 | 1.087253 |
| C10 | C11 | 1.502408 |
| C10 | O14 | 1.243164 |
| C11 | C23 | 1.539432 |
| C11 | H12 | 1.091387 |
| C11 | H13 | 1.087962 |
| O15 | H56 | 1.020894 |
| O16 | H55 | 0.967148 |
| O18 | H19 | 0.969584 |
| C20 | C44 | 1.494779 |
| C20 | H21 | 1.094281 |
| C20 | H22 | 1.087775 |
| C23 | C25 | 1.525597 |
| C23 | C29 | 1.524178 |
| C23 | H24 | 1.093933 |
| C25 | H28 | 1.092668 |
| C25 | H27 | 1.091912 |
| C25 | H26 | 1.091049 |
| C29 | H32 | 1.093154 |
| C29 | H30 | 1.091644 |
| C29 | H31 | 1.090608 |
| C33 | C35 | 1.330588 |
| C33 | H34 | 1.087528 |
| C35 | C40 | 1.503194 |
| C35 | C36 | 1.500947 |
| C36 | H38 | 1.093100 |
| C36 | H39 | 1.092805 |
| C36 | H37 | 1.086227 |
| C40 | H42 | 1.093255 |
| C40 | H43 | 1.093230 |
| C40 | H41 | 1.089348 |
| C44 | C46 | 1.331376 |
| C44 | H45 | 1.085488 |
| C46 | C51 | 1.502075 |
| C46 | C47 | 1.501798 |
| C47 | H50 | 1.093060 |
| C47 | H48 | 1.091792 |
| C47 | H49 | 1.087387 |
| C51 | H52 | 1.093652 |
| C51 | H53 | 1.093058 |
| C51 | H54 | 1.088828 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1187.44317606 | Eh |
| Nuclear Repulsion | 2570.36869867 | Eh |
| Electronic Energy | -3757.81187473 | Eh |
| One Electron Energy | -6733.36256008 | Eh |
| Two Electron Energy | 2975.55068535 | Eh |
| Potential Energy | -2374.04273871 | Eh |
| Kinetic Energy | 1186.59956266 | Eh |
| Virial Ratio | 2.00071095 | |
| DLPNO-CCSD(T) CCSD Energy | -1192.23210886 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1192.43695393 | |
| T1 diagnostic | 0.012247644 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.56931 | -9.47160 | 0.09770 |
| y | 3.37163 | -4.17167 | -0.80004 |
| z | 22.92873 | -22.50240 | 0.42634 |
| μ [Debye] | 2.31760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1187.44317606 | Eh |
| Nuclear Repulsion | 2570.36869867 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1192.23210886 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1192.43695393 |
Report data
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