GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_47 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255238 |
| 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 | 1.543411 |
| C1 | C2 | 1.433975 |
| C1 | O18 | 1.220626 |
| C2 | C3 | 1.445316 |
| C2 | C11 | 1.406456 |
| C3 | C4 | 1.517508 |
| C3 | O16 | 1.233005 |
| C4 | C7 | 1.560660 |
| C4 | C5 | 1.500131 |
| C4 | H10 | 1.092037 |
| C5 | C6 | 1.509560 |
| C5 | O17 | 1.219368 |
| C6 | C21 | 1.563831 |
| C6 | O19 | 1.409711 |
| C7 | C34 | 1.502704 |
| C7 | H9 | 1.089444 |
| C7 | H8 | 1.087876 |
| C11 | C12 | 1.489896 |
| C11 | O15 | 1.289910 |
| C12 | C24 | 1.529176 |
| C12 | H14 | 1.096944 |
| C12 | H13 | 1.091896 |
| O15 | H56 | 1.010570 |
| O17 | Ag57 | 2.296122 |
| O19 | Ag57 | 2.307417 |
| O19 | H20 | 0.980881 |
| C21 | C45 | 1.497854 |
| C21 | H23 | 1.092725 |
| C21 | H22 | 1.089608 |
| C24 | C26 | 1.527084 |
| C24 | C30 | 1.526239 |
| C24 | H25 | 1.092425 |
| C26 | H28 | 1.093342 |
| C26 | H29 | 1.090068 |
| C26 | H27 | 1.089881 |
| C30 | H31 | 1.092713 |
| C30 | H33 | 1.091198 |
| C30 | H32 | 1.089814 |
| C34 | C36 | 1.332757 |
| C34 | H35 | 1.087505 |
| C36 | C41 | 1.500744 |
| C36 | C37 | 1.499916 |
| C37 | H39 | 1.093395 |
| C37 | H38 | 1.091815 |
| C37 | H40 | 1.087393 |
| C41 | H42 | 1.092974 |
| C41 | H44 | 1.091975 |
| C41 | H43 | 1.088923 |
| C45 | C47 | 1.333494 |
| C45 | H46 | 1.086564 |
| C47 | C52 | 1.499351 |
| C47 | C48 | 1.499038 |
| C48 | H49 | 1.092781 |
| C48 | H51 | 1.091717 |
| C48 | H50 | 1.088417 |
| C52 | H53 | 1.092899 |
| C52 | H54 | 1.091811 |
| C52 | H55 | 1.088145 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.39083727 | Eh |
| Nuclear Repulsion | 3049.85579795 | Eh |
| Electronic Energy | -4383.24663522 | Eh |
| One Electron Energy | -7929.19318063 | Eh |
| Two Electron Energy | 3545.94654541 | Eh |
| Potential Energy | -2576.72154608 | Eh |
| Kinetic Energy | 1243.33070881 | Eh |
| Virial Ratio | 2.07243457 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.78829753 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0063268 | |
| T1 diagnostic | 0.012303198 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -314.28412 | 316.56877 | 2.28465 |
| y | 7.14057 | -7.57017 | -0.42959 |
| z | 57.87068 | -58.58069 | -0.71001 |
| μ [Debye] | 6.17835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.39083727 | Eh |
| Nuclear Repulsion | 3049.85579795 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.78829753 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0063268 |
Report data
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