GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255065 |
| 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 | 1.528297 |
| C1 | C2 | 1.418233 |
| C1 | O18 | 1.240878 |
| C2 | C3 | 1.476801 |
| C2 | C11 | 1.403480 |
| C3 | C4 | 1.533474 |
| C3 | O16 | 1.206133 |
| C4 | C7 | 1.540812 |
| C4 | C5 | 1.500145 |
| C4 | H10 | 1.102499 |
| C5 | C6 | 1.514930 |
| C5 | O17 | 1.220099 |
| C6 | C21 | 1.562188 |
| C6 | O19 | 1.413053 |
| C7 | C34 | 1.504105 |
| C7 | H8 | 1.090307 |
| C7 | H9 | 1.088549 |
| C11 | C12 | 1.484796 |
| C11 | O15 | 1.296581 |
| C12 | C24 | 1.546916 |
| C12 | H13 | 1.090578 |
| C12 | H14 | 1.087638 |
| O15 | H56 | 0.991247 |
| O17 | Ag57 | 2.292058 |
| O19 | Ag57 | 2.321826 |
| O19 | H20 | 0.974269 |
| C21 | C45 | 1.496989 |
| C21 | H23 | 1.092819 |
| C21 | H22 | 1.089908 |
| C24 | C26 | 1.525003 |
| C24 | C30 | 1.524201 |
| C24 | H25 | 1.093267 |
| C26 | H27 | 1.092018 |
| C26 | H28 | 1.091844 |
| C26 | H29 | 1.090063 |
| C30 | H33 | 1.092224 |
| C30 | H32 | 1.090458 |
| C30 | H31 | 1.090121 |
| C34 | C36 | 1.331637 |
| C34 | H35 | 1.083415 |
| C36 | C37 | 1.502362 |
| C36 | C41 | 1.501258 |
| C37 | H38 | 1.092886 |
| C37 | H39 | 1.092375 |
| C37 | H40 | 1.088822 |
| C41 | H43 | 1.092745 |
| C41 | H44 | 1.092534 |
| C41 | H42 | 1.088598 |
| C45 | C47 | 1.333302 |
| C45 | H46 | 1.086384 |
| C47 | C48 | 1.498820 |
| C47 | C52 | 1.498065 |
| C48 | H50 | 1.092763 |
| C48 | H51 | 1.091656 |
| C48 | H49 | 1.088232 |
| C52 | H54 | 1.092884 |
| C52 | H53 | 1.091487 |
| C52 | H55 | 1.088570 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38879677 | Eh |
| Nuclear Repulsion | 2981.37941237 | Eh |
| Electronic Energy | -4314.76820914 | Eh |
| One Electron Energy | -7792.68961317 | Eh |
| Two Electron Energy | 3477.92140403 | Eh |
| Potential Energy | -2576.70508489 | Eh |
| Kinetic Energy | 1243.31628812 | Eh |
| Virial Ratio | 2.07244537 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.78014802 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.99750058 | |
| T1 diagnostic | 0.012276557 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -311.18384 | 313.79956 | 2.61572 |
| y | 17.16112 | -17.65772 | -0.49660 |
| z | 66.39446 | -67.08499 | -0.69052 |
| μ [Debye] | 6.99129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38879677 | Eh |
| Final Single Point Energy | -1338.99750058 | |
| Nuclear Repulsion | 2981.37941237 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.78014802 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1338.99750058 |
Report data
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