GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254991 |
| 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 | 1.542861 |
| C1 | C2 | 1.448527 |
| C1 | O17 | 1.216977 |
| C2 | C3 | 1.442813 |
| C2 | C10 | 1.412775 |
| C3 | C4 | 1.515930 |
| C3 | O15 | 1.237368 |
| C4 | C7 | 1.532924 |
| C4 | C5 | 1.503741 |
| C4 | H81 | 1.104438 |
| C5 | C6 | 1.512916 |
| C5 | O16 | 1.209654 |
| C6 | C20 | 1.547508 |
| C6 | O18 | 1.406828 |
| C7 | C33 | 1.508644 |
| C7 | H8 | 1.091571 |
| C7 | H9 | 1.086695 |
| C10 | C11 | 1.486547 |
| C10 | O14 | 1.289033 |
| C11 | C23 | 1.545541 |
| C11 | H12 | 1.090599 |
| C11 | H13 | 1.087589 |
| O14 | H55 | 1.011617 |
| O18 | H19 | 0.971484 |
| C20 | C44 | 1.506269 |
| C20 | H22 | 1.094305 |
| C20 | H21 | 1.093364 |
| C23 | C25 | 1.525264 |
| C23 | C29 | 1.524159 |
| C23 | H24 | 1.093181 |
| C25 | H28 | 1.092028 |
| C25 | H26 | 1.091845 |
| C25 | H27 | 1.090172 |
| C29 | H32 | 1.092279 |
| C29 | H31 | 1.090569 |
| C29 | H30 | 1.090220 |
| C33 | Ag56 | 2.323663 |
| C33 | C35 | 1.367039 |
| C33 | H34 | 1.088648 |
| C35 | Ag56 | 2.365311 |
| C35 | C36 | 1.508492 |
| C35 | C40 | 1.505741 |
| C36 | H37 | 1.092939 |
| C36 | H38 | 1.090440 |
| C36 | H39 | 1.088986 |
| C40 | H43 | 1.093104 |
| C40 | H41 | 1.090014 |
| C40 | H42 | 1.087606 |
| C44 | C46 | 1.333213 |
| C44 | H45 | 1.084980 |
| C46 | C47 | 1.501543 |
| C46 | C51 | 1.501093 |
| C47 | H48 | 1.093084 |
| C47 | H50 | 1.092249 |
| C47 | H49 | 1.088791 |
| C51 | H52 | 1.092642 |
| C51 | H54 | 1.091765 |
| C51 | H53 | 1.088022 |
| Ag56 | O67 | 2.183175 |
| C57 | C61 | 1.515166 |
| C57 | H60 | 1.092331 |
| C57 | H59 | 1.090286 |
| C57 | H58 | 1.089904 |
| C61 | C63 | 1.510982 |
| C61 | O67 | 1.447297 |
| C61 | H62 | 1.093107 |
| C63 | H65 | 1.097020 |
| C63 | H64 | 1.089531 |
| C63 | H66 | 1.089160 |
| O67 | H68 | 0.977505 |
| C69 | C75 | 1.517511 |
| C69 | C71 | 1.514326 |
| C69 | O70 | 1.429473 |
| C69 | H79 | 1.096539 |
| O70 | H80 | 0.962446 |
| C71 | H74 | 1.091247 |
| C71 | H73 | 1.090702 |
| C71 | H72 | 1.089575 |
| C75 | H76 | 1.092237 |
| C75 | H78 | 1.091258 |
| C75 | H77 | 1.090253 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1719.82001446 | Eh |
| Nuclear Repulsion | 4633.35696387 | Eh |
| Electronic Energy | -6353.17697833 | Eh |
| One Electron Energy | -11610.61343850 | Eh |
| Two Electron Energy | 5257.43646017 | Eh |
| Potential Energy | -3349.09892405 | Eh |
| Kinetic Energy | 1629.27890958 | Eh |
| Virial Ratio | 2.05557127 | |
| DLPNO-CCSD(T) CCSD Energy | -1726.88605889 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16431542 | |
| T1 diagnostic | 0.011592838 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -178.51971 | 179.85030 | 1.33059 |
| y | -99.65447 | 100.63734 | 0.98286 |
| z | 94.20995 | -93.93427 | 0.27568 |
| μ [Debye] | 4.26272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1719.82001446 | Eh |
| Final Single Point Energy | -1727.16431542 | |
| Nuclear Repulsion | 4633.35696387 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1726.88605889 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16431542 |
Report data
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