GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_54 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255227 |
| 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 | 1.557872 |
| C1 | C2 | 1.458129 |
| C1 | O18 | 1.210327 |
| C2 | C3 | 1.448181 |
| C2 | C11 | 1.416743 |
| C3 | C4 | 1.522913 |
| C3 | O16 | 1.234362 |
| C4 | C7 | 1.548016 |
| C4 | C5 | 1.504328 |
| C4 | H10 | 1.092237 |
| C5 | C6 | 1.523770 |
| C5 | O17 | 1.203613 |
| C6 | C21 | 1.523004 |
| C6 | O19 | 1.431426 |
| C7 | C34 | 1.506725 |
| C7 | H9 | 1.092499 |
| C7 | H8 | 1.086214 |
| C11 | C12 | 1.491383 |
| C11 | O15 | 1.287359 |
| C12 | C24 | 1.533832 |
| C12 | H13 | 1.093944 |
| C12 | H14 | 1.093356 |
| O15 | H56 | 1.011148 |
| O19 | H20 | 0.960009 |
| C21 | C45 | 1.513863 |
| C21 | H22 | 1.089700 |
| C21 | H23 | 1.089174 |
| C24 | C26 | 1.527940 |
| C24 | C30 | 1.527806 |
| C24 | H25 | 1.094238 |
| C26 | H27 | 1.091731 |
| C26 | H28 | 1.090189 |
| C26 | H29 | 1.089021 |
| C30 | H32 | 1.091982 |
| C30 | H31 | 1.090181 |
| C30 | H33 | 1.089132 |
| C34 | Ag57 | 2.386086 |
| C34 | C36 | 1.363930 |
| C34 | H35 | 1.088522 |
| C36 | Ag57 | 2.416039 |
| C36 | C37 | 1.508484 |
| C36 | C41 | 1.505379 |
| C37 | H39 | 1.092812 |
| C37 | H38 | 1.090732 |
| C37 | H40 | 1.089055 |
| C41 | H42 | 1.093060 |
| C41 | H44 | 1.089965 |
| C41 | H43 | 1.087900 |
| C45 | Ag57 | 2.379346 |
| C45 | C47 | 1.361599 |
| C45 | H46 | 1.086273 |
| C47 | C48 | 1.508783 |
| C47 | C52 | 1.503338 |
| C48 | H49 | 1.092696 |
| C48 | H51 | 1.090915 |
| C48 | H50 | 1.089138 |
| C52 | H55 | 1.092799 |
| C52 | H53 | 1.090513 |
| C52 | H54 | 1.086148 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37786914 | Eh |
| Nuclear Repulsion | 2997.80338669 | Eh |
| Electronic Energy | -4331.18125583 | Eh |
| One Electron Energy | -7823.72842427 | Eh |
| Two Electron Energy | 3492.54716844 | Eh |
| Potential Energy | -2576.42785998 | Eh |
| Kinetic Energy | 1243.04999084 | Eh |
| Virial Ratio | 2.07266633 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80063104 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02108639 | |
| T1 diagnostic | 0.011966633 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -183.32360 | 186.49685 | 3.17325 |
| y | 23.37272 | -23.81774 | -0.44502 |
| z | -23.27619 | 22.23893 | -1.03726 |
| μ [Debye] | 8.56079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37786914 | Eh |
| Final Single Point Energy | -1339.02108639 | |
| Nuclear Repulsion | 2997.80338669 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80063104 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02108639 |
Report data
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