GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_76 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255045 |
| 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 | 1.547516 |
| C1 | C2 | 1.461855 |
| C1 | O18 | 1.210688 |
| C2 | C3 | 1.444326 |
| C2 | C11 | 1.396828 |
| C3 | C4 | 1.521031 |
| C3 | O16 | 1.229339 |
| C4 | C7 | 1.556206 |
| C4 | C5 | 1.506723 |
| C4 | H10 | 1.089820 |
| C5 | C6 | 1.533789 |
| C5 | O17 | 1.210406 |
| C6 | C21 | 1.527171 |
| C6 | O19 | 1.419613 |
| C7 | C34 | 1.507177 |
| C7 | H8 | 1.093394 |
| C7 | H9 | 1.091785 |
| C11 | C12 | 1.487171 |
| C11 | O15 | 1.297563 |
| C12 | C24 | 1.545077 |
| C12 | H13 | 1.092130 |
| C12 | H14 | 1.085979 |
| O15 | H56 | 0.998193 |
| O19 | H20 | 0.960831 |
| C21 | C45 | 1.507450 |
| C21 | H22 | 1.092226 |
| C21 | H23 | 1.088771 |
| C24 | C30 | 1.525968 |
| C24 | C26 | 1.524078 |
| C24 | H25 | 1.093116 |
| C26 | H27 | 1.092497 |
| C26 | H28 | 1.090681 |
| C26 | H29 | 1.090262 |
| C30 | H32 | 1.092902 |
| C30 | H33 | 1.091336 |
| C30 | H31 | 1.090220 |
| C34 | Ag57 | 2.336092 |
| C34 | C36 | 1.364091 |
| C34 | H35 | 1.087227 |
| C36 | Ag57 | 2.432279 |
| C36 | C41 | 1.506839 |
| C36 | C37 | 1.504804 |
| C37 | H40 | 1.093143 |
| C37 | H39 | 1.089684 |
| C37 | H38 | 1.087943 |
| C41 | H42 | 1.092686 |
| C41 | H44 | 1.090647 |
| C41 | H43 | 1.088985 |
| C45 | Ag57 | 2.347064 |
| C45 | C47 | 1.366918 |
| C45 | H46 | 1.086479 |
| C47 | Ag57 | 2.388602 |
| C47 | C48 | 1.508932 |
| C47 | C52 | 1.505366 |
| C48 | H50 | 1.092890 |
| C48 | H51 | 1.090869 |
| C48 | H49 | 1.089190 |
| C52 | H53 | 1.093013 |
| C52 | H54 | 1.089920 |
| C52 | H55 | 1.087759 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37631637 | Eh |
| Nuclear Repulsion | 3046.71119985 | Eh |
| Electronic Energy | -4380.08751622 | Eh |
| One Electron Energy | -7921.01715509 | Eh |
| Two Electron Energy | 3540.92963887 | Eh |
| Potential Energy | -2576.39300252 | Eh |
| Kinetic Energy | 1243.01668615 | Eh |
| Virial Ratio | 2.07269382 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80106908 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02165971 | |
| T1 diagnostic | 0.012056751 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 153.16054 | -156.20593 | -3.04539 |
| y | -24.24952 | 24.10425 | -0.14526 |
| z | 9.45415 | -10.59838 | -1.14423 |
| μ [Debye] | 8.27735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37631637 | Eh |
| Final Single Point Energy | -1339.02165971 | |
| Nuclear Repulsion | 3046.71119985 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80106908 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02165971 |
Report data
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