GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254980 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C27H46O7Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.541881 |
| C1 | C2 | 1.449643 |
| C1 | O17 | 1.214622 |
| C2 | C3 | 1.456253 |
| C2 | C10 | 1.396415 |
| C3 | C4 | 1.469626 |
| C3 | O15 | 1.241797 |
| C4 | C7 | 1.508294 |
| C4 | C5 | 1.345015 |
| C5 | C6 | 1.504407 |
| C5 | O16 | 1.339780 |
| C6 | C20 | 1.558464 |
| C6 | O18 | 1.389933 |
| C7 | C33 | 1.512545 |
| C7 | H9 | 1.091125 |
| C7 | H8 | 1.087465 |
| C10 | C11 | 1.489361 |
| C10 | O14 | 1.297398 |
| C11 | C23 | 1.543937 |
| C11 | H12 | 1.090892 |
| C11 | H13 | 1.087434 |
| O14 | H55 | 1.004618 |
| O16 | H81 | 0.986157 |
| O18 | H19 | 0.969009 |
| C20 | C44 | 1.500657 |
| C20 | H22 | 1.094918 |
| C20 | H21 | 1.089003 |
| C23 | C25 | 1.525388 |
| C23 | C29 | 1.524307 |
| C23 | H24 | 1.093485 |
| C25 | H26 | 1.092053 |
| C25 | H27 | 1.091751 |
| C25 | H28 | 1.090515 |
| C29 | H30 | 1.092389 |
| C29 | H32 | 1.090537 |
| C29 | H31 | 1.090470 |
| C33 | Ag56 | 2.385151 |
| C33 | C35 | 1.359981 |
| C33 | H34 | 1.087883 |
| C35 | C40 | 1.508501 |
| C35 | C36 | 1.505790 |
| C36 | H37 | 1.093059 |
| C36 | H38 | 1.090005 |
| C36 | H39 | 1.088446 |
| C40 | H42 | 1.092854 |
| C40 | H43 | 1.091069 |
| C40 | H41 | 1.089323 |
| C44 | C46 | 1.353971 |
| C44 | H45 | 1.086670 |
| C46 | C51 | 1.507824 |
| C46 | C47 | 1.505760 |
| C47 | H49 | 1.092911 |
| C47 | H48 | 1.090565 |
| C47 | H50 | 1.087662 |
| C51 | H52 | 1.092805 |
| C51 | H53 | 1.092136 |
| C51 | H54 | 1.088164 |
| C57 | C76 | 1.515877 |
| C57 | C58 | 1.514682 |
| C57 | O62 | 1.447945 |
| C57 | H80 | 1.091855 |
| C58 | H59 | 1.092581 |
| C58 | H61 | 1.089922 |
| C58 | H60 | 1.089577 |
| O62 | H63 | 0.959745 |
| C64 | C68 | 1.511892 |
| C64 | H65 | 1.093487 |
| C64 | H67 | 1.089899 |
| C64 | H66 | 1.089048 |
| C68 | C70 | 1.515658 |
| C68 | O74 | 1.441221 |
| C68 | H69 | 1.093971 |
| C70 | H71 | 1.091788 |
| C70 | H72 | 1.091629 |
| C70 | H73 | 1.089838 |
| O74 | H75 | 0.959682 |
| C76 | H79 | 1.092870 |
| C76 | H78 | 1.090010 |
| C76 | H77 | 1.089849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1719.81242335 | Eh |
| Nuclear Repulsion | 4703.96827438 | Eh |
| Electronic Energy | -6423.78069773 | Eh |
| One Electron Energy | -11751.86203264 | Eh |
| Two Electron Energy | 5328.08133491 | Eh |
| Potential Energy | -3349.12571114 | Eh |
| Kinetic Energy | 1629.31328778 | Eh |
| Virial Ratio | 2.05554434 | |
| DLPNO-CCSD(T) CCSD Energy | -1726.89076576 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16979571 | |
| T1 diagnostic | 0.011111005 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 107.68109 | -110.23322 | -2.55213 |
| y | -50.92151 | 51.24654 | 0.32504 |
| z | 11.57286 | -13.63386 | -2.06101 |
| μ [Debye] | 8.37898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1719.81242335 | Eh |
| Final Single Point Energy | -1727.16979571 | |
| Nuclear Repulsion | 4703.96827438 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1726.89076576 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16979571 |
Report data
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