GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_0mer_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254997 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.551026 |
| C1 | C2 | 1.458024 |
| C1 | O17 | 1.211442 |
| C2 | C3 | 1.439955 |
| C2 | C10 | 1.412292 |
| C3 | C4 | 1.534687 |
| C3 | O15 | 1.234341 |
| C4 | C7 | 1.528401 |
| C4 | C5 | 1.507160 |
| C4 | H57 | 1.096416 |
| C5 | C6 | 1.508288 |
| C5 | O16 | 1.215625 |
| C6 | C20 | 1.558923 |
| C6 | O18 | 1.381605 |
| C7 | C33 | 1.511190 |
| C7 | H8 | 1.092025 |
| C7 | H9 | 1.090245 |
| C10 | C11 | 1.485168 |
| C10 | O14 | 1.291279 |
| C11 | C23 | 1.546544 |
| C11 | H12 | 1.090513 |
| C11 | H13 | 1.087705 |
| O14 | H55 | 1.002277 |
| O16 | Ag56 | 2.254651 |
| O18 | H19 | 0.967027 |
| C20 | C44 | 1.497559 |
| C20 | H22 | 1.092371 |
| C20 | H21 | 1.089918 |
| C23 | C25 | 1.525284 |
| C23 | C29 | 1.524176 |
| C23 | H24 | 1.092890 |
| C25 | H26 | 1.092076 |
| C25 | H28 | 1.092024 |
| C25 | H27 | 1.090073 |
| C29 | H32 | 1.092268 |
| C29 | H31 | 1.090476 |
| C29 | H30 | 1.090133 |
| C33 | Ag56 | 2.315624 |
| C33 | C35 | 1.365173 |
| C33 | H34 | 1.087768 |
| C35 | C36 | 1.506085 |
| C35 | C40 | 1.504729 |
| C36 | H37 | 1.092703 |
| C36 | H38 | 1.090140 |
| C36 | H39 | 1.088905 |
| C40 | H43 | 1.093230 |
| C40 | H41 | 1.089710 |
| C40 | H42 | 1.087980 |
| C44 | C46 | 1.333363 |
| C44 | H45 | 1.085716 |
| C46 | C51 | 1.502839 |
| C46 | C47 | 1.502054 |
| C47 | H48 | 1.092908 |
| C47 | H50 | 1.092304 |
| C47 | H49 | 1.088439 |
| C51 | H54 | 1.093287 |
| C51 | H52 | 1.091907 |
| C51 | H53 | 1.088774 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38935278 | Eh |
| Nuclear Repulsion | 2945.96291589 | Eh |
| Electronic Energy | -4279.35226866 | Eh |
| One Electron Energy | -7720.88069674 | Eh |
| Two Electron Energy | 3441.52842808 | Eh |
| Potential Energy | -2576.56284498 | Eh |
| Kinetic Energy | 1243.17349220 | Eh |
| Virial Ratio | 2.07256900 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79084932 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00970537 | |
| T1 diagnostic | 0.012204375 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -226.61592 | 228.32783 | 1.71191 |
| y | -79.87026 | 82.13067 | 2.26041 |
| z | 69.90944 | -69.60046 | 0.30897 |
| μ [Debye] | 7.24996 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38935278 | Eh |
| Final Single Point Energy | -1339.00970537 | |
| Nuclear Repulsion | 2945.96291589 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79084932 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00970537 |
Report data
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