GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255248 |
| Program: | Orca 5.0.1 - 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 | 1.529898 |
| C1 | C2 | 1.414033 |
| C1 | O18 | 1.260759 |
| C2 | C3 | 1.488558 |
| C2 | C11 | 1.415484 |
| C3 | C4 | 1.532614 |
| C3 | O16 | 1.205054 |
| C4 | C7 | 1.538538 |
| C4 | C5 | 1.488335 |
| C4 | H10 | 1.095005 |
| C5 | C6 | 1.529779 |
| C5 | O17 | 1.206899 |
| C6 | C21 | 1.555191 |
| C6 | O19 | 1.413635 |
| C7 | C34 | 1.504515 |
| C7 | H8 | 1.091218 |
| C7 | H9 | 1.087922 |
| C11 | C12 | 1.485253 |
| C11 | O15 | 1.294739 |
| C12 | C24 | 1.557484 |
| C12 | H13 | 1.089959 |
| C12 | H14 | 1.084053 |
| O15 | H56 | 0.990003 |
| O18 | Ag57 | 2.285446 |
| O19 | Ag57 | 2.304489 |
| O19 | H20 | 0.978352 |
| C21 | C45 | 1.497678 |
| C21 | H22 | 1.094091 |
| C21 | H23 | 1.089148 |
| C24 | C26 | 1.524868 |
| C24 | C30 | 1.524779 |
| C24 | H25 | 1.092465 |
| C26 | H27 | 1.093969 |
| C26 | H29 | 1.089953 |
| C26 | H28 | 1.089381 |
| C30 | H31 | 1.092754 |
| C30 | H33 | 1.090294 |
| C30 | H32 | 1.089914 |
| C34 | C36 | 1.332006 |
| C34 | H35 | 1.084199 |
| C36 | C41 | 1.503096 |
| C36 | C37 | 1.501042 |
| C37 | H40 | 1.092936 |
| C37 | H39 | 1.092524 |
| C37 | H38 | 1.088700 |
| C41 | H42 | 1.092932 |
| C41 | H44 | 1.092675 |
| C41 | H43 | 1.088953 |
| C45 | C47 | 1.333692 |
| C45 | H46 | 1.086035 |
| C47 | C52 | 1.500759 |
| C47 | C48 | 1.499645 |
| C48 | H51 | 1.092783 |
| C48 | H49 | 1.091789 |
| C48 | H50 | 1.088340 |
| C52 | H53 | 1.093139 |
| C52 | H55 | 1.091649 |
| C52 | H54 | 1.087871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38497128 | Eh |
| Nuclear Repulsion | 2987.97687620 | Eh |
| Electronic Energy | -4321.36184748 | Eh |
| One Electron Energy | -7805.70127085 | Eh |
| Two Electron Energy | 3484.33942336 | Eh |
| Potential Energy | -2576.69504700 | Eh |
| Kinetic Energy | 1243.31007571 | Eh |
| Virial Ratio | 2.07244765 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.77931689 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.99700379 | |
| T1 diagnostic | 0.012253743 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 245.12860 | -247.28884 | -2.16024 |
| y | 190.57992 | -192.21947 | -1.63955 |
| z | 41.16441 | -40.96768 | 0.19673 |
| μ [Debye] | 6.91140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38497128 | Eh |
| Nuclear Repulsion | 2987.9768762 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.77931689 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.99700379 |
Report data
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