GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_13 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255074 |
| 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 | 1.548975 |
| C1 | C2 | 1.455178 |
| C1 | O18 | 1.215374 |
| C2 | C3 | 1.438718 |
| C2 | C11 | 1.402045 |
| C3 | C4 | 1.516795 |
| C3 | O16 | 1.233694 |
| C4 | C7 | 1.548807 |
| C4 | C5 | 1.515191 |
| C4 | H10 | 1.091293 |
| C5 | C6 | 1.537599 |
| C5 | O17 | 1.204526 |
| C6 | C21 | 1.531021 |
| C6 | O19 | 1.418010 |
| C7 | C34 | 1.510066 |
| C7 | H9 | 1.093183 |
| C7 | H8 | 1.088015 |
| C11 | C12 | 1.488145 |
| C11 | O15 | 1.292716 |
| C12 | C24 | 1.545613 |
| C12 | H14 | 1.090545 |
| C12 | H13 | 1.087873 |
| O15 | H56 | 1.005379 |
| O19 | H20 | 0.960505 |
| C21 | C45 | 1.512894 |
| C21 | H23 | 1.092397 |
| C21 | H22 | 1.087185 |
| C24 | C30 | 1.524905 |
| C24 | C26 | 1.524258 |
| C24 | H25 | 1.093649 |
| C26 | H27 | 1.092196 |
| C26 | H28 | 1.090979 |
| C26 | H29 | 1.090177 |
| C30 | H33 | 1.092080 |
| C30 | H32 | 1.091389 |
| C30 | H31 | 1.089983 |
| C34 | Ag57 | 2.354925 |
| C34 | C36 | 1.366154 |
| C34 | H35 | 1.088659 |
| C36 | Ag57 | 2.399805 |
| C36 | C41 | 1.508357 |
| C36 | C37 | 1.504025 |
| C37 | H39 | 1.093136 |
| C37 | H40 | 1.089873 |
| C37 | H38 | 1.087439 |
| C41 | H44 | 1.092884 |
| C41 | H42 | 1.090845 |
| C41 | H43 | 1.089292 |
| C45 | Ag57 | 2.317161 |
| C45 | C47 | 1.365195 |
| C45 | H46 | 1.087144 |
| C47 | C48 | 1.508298 |
| C47 | C52 | 1.500193 |
| C48 | H51 | 1.092709 |
| C48 | H50 | 1.090934 |
| C48 | H49 | 1.089460 |
| C52 | H54 | 1.093288 |
| C52 | H53 | 1.090284 |
| C52 | H55 | 1.085030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37489282 | Eh |
| Nuclear Repulsion | 3105.21338606 | Eh |
| Electronic Energy | -4438.58827888 | Eh |
| One Electron Energy | -8037.81814481 | Eh |
| Two Electron Energy | 3599.22986592 | Eh |
| Potential Energy | -2576.40553261 | Eh |
| Kinetic Energy | 1243.03063979 | Eh |
| Virial Ratio | 2.07268063 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.8038776 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02472812 | |
| T1 diagnostic | 0.012060020 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 112.66801 | -114.91913 | -2.25112 |
| y | -15.04113 | 14.70282 | -0.33830 |
| z | 65.60456 | -67.08877 | -1.48421 |
| μ [Debye] | 6.90737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37489282 | Eh |
| Nuclear Repulsion | 3105.21338606 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.8038776 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02472812 |
Report data
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