GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255193 |
| 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 | 1.545863 |
| C1 | C2 | 1.439412 |
| C1 | O18 | 1.230769 |
| C2 | C3 | 1.458813 |
| C2 | C11 | 1.420808 |
| C3 | C4 | 1.526316 |
| C3 | O16 | 1.229628 |
| C4 | C7 | 1.532902 |
| C4 | C5 | 1.497167 |
| C4 | H10 | 1.099092 |
| C5 | C6 | 1.523281 |
| C5 | O17 | 1.202561 |
| C6 | C21 | 1.555460 |
| C6 | O19 | 1.399045 |
| C7 | C34 | 1.504895 |
| C7 | H8 | 1.090837 |
| C7 | H9 | 1.087121 |
| C11 | C12 | 1.485711 |
| C11 | O15 | 1.284872 |
| C12 | C24 | 1.548081 |
| C12 | H14 | 1.090756 |
| C12 | H13 | 1.087381 |
| O15 | H56 | 1.015167 |
| O18 | Ag57 | 2.325353 |
| O19 | H20 | 0.971339 |
| C21 | C45 | 1.513585 |
| C21 | H22 | 1.091781 |
| C21 | H23 | 1.089814 |
| C24 | C30 | 1.525003 |
| C24 | C26 | 1.524352 |
| C24 | H25 | 1.092412 |
| C26 | H28 | 1.092231 |
| C26 | H29 | 1.091322 |
| C26 | H27 | 1.089989 |
| C30 | H32 | 1.091942 |
| C30 | H31 | 1.090810 |
| C30 | H33 | 1.089975 |
| C34 | C36 | 1.332075 |
| C34 | H35 | 1.084208 |
| C36 | C41 | 1.502189 |
| C36 | C37 | 1.501092 |
| C37 | H40 | 1.092790 |
| C37 | H39 | 1.092485 |
| C37 | H38 | 1.088708 |
| C41 | H42 | 1.092992 |
| C41 | H44 | 1.092193 |
| C41 | H43 | 1.088724 |
| C45 | C47 | 1.352909 |
| C45 | H46 | 1.086605 |
| C47 | C52 | 1.505367 |
| C47 | C48 | 1.501527 |
| C48 | H49 | 1.092431 |
| C48 | H50 | 1.090779 |
| C48 | H51 | 1.087522 |
| C52 | H55 | 1.092492 |
| C52 | H54 | 1.090905 |
| C52 | H53 | 1.089110 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.39936818 | Eh |
| Nuclear Repulsion | 2958.33360918 | Eh |
| Electronic Energy | -4291.73297736 | Eh |
| One Electron Energy | -7745.47274892 | Eh |
| Two Electron Energy | 3453.73977157 | Eh |
| Potential Energy | -2576.65647897 | Eh |
| Kinetic Energy | 1243.25711079 | Eh |
| Virial Ratio | 2.07250492 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79792874 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01624509 | |
| T1 diagnostic | 0.012121434 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 176.89391 | -178.88760 | -1.99370 |
| y | 129.24991 | -131.06836 | -1.81845 |
| z | 51.86221 | -50.74025 | 1.12196 |
| μ [Debye] | 7.42812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.39936818 | Eh |
| Final Single Point Energy | -1339.01624509 | |
| Nuclear Repulsion | 2958.33360918 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79792874 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01624509 |
Report data
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