GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_68 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255204 |
| 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 | 1.559843 |
| C1 | C2 | 1.464203 |
| C1 | O18 | 1.208701 |
| C2 | C3 | 1.451518 |
| C2 | C11 | 1.412359 |
| C3 | C4 | 1.529103 |
| C3 | O16 | 1.232477 |
| C4 | C7 | 1.552867 |
| C4 | C5 | 1.504492 |
| C4 | H10 | 1.090121 |
| C5 | C6 | 1.522588 |
| C5 | O17 | 1.205179 |
| C6 | C21 | 1.524861 |
| C6 | O19 | 1.427795 |
| C7 | C34 | 1.518640 |
| C7 | H9 | 1.092309 |
| C7 | H8 | 1.086630 |
| C11 | C12 | 1.487653 |
| C11 | O15 | 1.291599 |
| C12 | C24 | 1.548364 |
| C12 | H13 | 1.091674 |
| C12 | H14 | 1.084465 |
| O15 | H56 | 1.006049 |
| O19 | H20 | 0.960024 |
| C21 | C45 | 1.514572 |
| C21 | H23 | 1.089287 |
| C21 | H22 | 1.089257 |
| C24 | C30 | 1.525437 |
| C24 | C26 | 1.524275 |
| C24 | H25 | 1.093446 |
| C26 | H29 | 1.092313 |
| C26 | H27 | 1.090756 |
| C26 | H28 | 1.090159 |
| C30 | H32 | 1.092210 |
| C30 | H33 | 1.090913 |
| C30 | H31 | 1.090058 |
| C34 | Ag57 | 2.334519 |
| C34 | C36 | 1.364476 |
| C34 | H35 | 1.089247 |
| C36 | C37 | 1.508641 |
| C36 | C41 | 1.500243 |
| C37 | H38 | 1.092762 |
| C37 | H39 | 1.090562 |
| C37 | H40 | 1.089269 |
| C41 | H43 | 1.093554 |
| C41 | H44 | 1.089690 |
| C41 | H42 | 1.084460 |
| C45 | Ag57 | 2.366103 |
| C45 | C47 | 1.361977 |
| C45 | H46 | 1.086396 |
| C47 | C48 | 1.508728 |
| C47 | C52 | 1.503100 |
| C48 | H49 | 1.092612 |
| C48 | H51 | 1.090822 |
| C48 | H50 | 1.089215 |
| C52 | H55 | 1.092701 |
| C52 | H53 | 1.090530 |
| C52 | H54 | 1.085933 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37170594 | Eh |
| Nuclear Repulsion | 3031.87079201 | Eh |
| Electronic Energy | -4365.24249795 | Eh |
| One Electron Energy | -7891.77057716 | Eh |
| Two Electron Energy | 3526.52807921 | Eh |
| Potential Energy | -2576.41253017 | Eh |
| Kinetic Energy | 1243.04082423 | Eh |
| Virial Ratio | 2.07266928 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79817205 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01916271 | |
| T1 diagnostic | 0.011999854 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -179.68220 | 182.83582 | 3.15362 |
| y | -3.93135 | 3.73132 | -0.20003 |
| z | -3.32630 | 2.65080 | -0.67550 |
| μ [Debye] | 8.21344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37170594 | Eh |
| Nuclear Repulsion | 3031.87079201 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79817205 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01916271 |
Report data
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