GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254987 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C30H54O8Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.538329 |
| C1 | C2 | 1.448405 |
| C1 | O17 | 1.218260 |
| C2 | C3 | 1.443675 |
| C2 | C10 | 1.413244 |
| C3 | C4 | 1.523221 |
| C3 | O15 | 1.236168 |
| C4 | C7 | 1.532505 |
| C4 | C5 | 1.507288 |
| C4 | H93 | 1.099851 |
| C5 | C6 | 1.509840 |
| C5 | O16 | 1.208302 |
| C6 | C20 | 1.556428 |
| C6 | O18 | 1.403056 |
| C7 | C33 | 1.509524 |
| C7 | H8 | 1.091425 |
| C7 | H9 | 1.086571 |
| C10 | C11 | 1.486289 |
| C10 | O14 | 1.288982 |
| C11 | C23 | 1.546178 |
| C11 | H12 | 1.090637 |
| C11 | H13 | 1.087330 |
| O14 | H55 | 1.011741 |
| O18 | H19 | 0.969354 |
| C20 | C44 | 1.496248 |
| C20 | H22 | 1.094044 |
| C20 | H21 | 1.089860 |
| C23 | C25 | 1.525150 |
| C23 | C29 | 1.524103 |
| C23 | H24 | 1.093032 |
| C25 | H28 | 1.092033 |
| C25 | H26 | 1.091630 |
| C25 | H27 | 1.090171 |
| C29 | H32 | 1.092304 |
| C29 | H31 | 1.090599 |
| C29 | H30 | 1.090232 |
| C33 | Ag56 | 2.307370 |
| C33 | C35 | 1.365206 |
| C33 | H34 | 1.088858 |
| C35 | Ag56 | 2.382130 |
| C35 | C36 | 1.507641 |
| C35 | C40 | 1.505105 |
| C36 | H37 | 1.092948 |
| C36 | H38 | 1.090377 |
| C36 | H39 | 1.089496 |
| C40 | H43 | 1.093415 |
| C40 | H41 | 1.089834 |
| C40 | H42 | 1.087737 |
| C44 | C46 | 1.332456 |
| C44 | H45 | 1.085294 |
| C46 | C47 | 1.502852 |
| C46 | C51 | 1.501042 |
| C47 | H48 | 1.093748 |
| C47 | H50 | 1.092289 |
| C47 | H49 | 1.088985 |
| C51 | H54 | 1.092698 |
| C51 | H52 | 1.091702 |
| C51 | H53 | 1.087827 |
| Ag56 | O67 | 2.280509 |
| C57 | C61 | 1.512463 |
| C57 | H59 | 1.092633 |
| C57 | H60 | 1.091362 |
| C57 | H58 | 1.089630 |
| C61 | C63 | 1.515358 |
| C61 | O67 | 1.447633 |
| C61 | H62 | 1.094477 |
| C63 | H64 | 1.090732 |
| C63 | H65 | 1.090470 |
| C63 | H66 | 1.090236 |
| O67 | H68 | 0.962092 |
| C69 | C72 | 1.517364 |
| C69 | C88 | 1.513431 |
| C69 | O70 | 1.437539 |
| C69 | H92 | 1.094228 |
| O70 | H71 | 0.971818 |
| C72 | H73 | 1.093786 |
| C72 | H74 | 1.090159 |
| C72 | H75 | 1.089832 |
| C76 | C83 | 1.518052 |
| C76 | C79 | 1.514094 |
| C76 | O77 | 1.427913 |
| C76 | H87 | 1.097865 |
| O77 | H78 | 0.958655 |
| C79 | H82 | 1.091978 |
| C79 | H80 | 1.090137 |
| C79 | H81 | 1.089504 |
| C83 | H85 | 1.092463 |
| C83 | H86 | 1.091569 |
| C83 | H84 | 1.090258 |
| C88 | H90 | 1.094100 |
| C88 | H91 | 1.089853 |
| C88 | H89 | 1.089238 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1913.03570710 | Eh |
| Nuclear Repulsion | 5662.06662098 | Eh |
| Electronic Energy | -7575.10232808 | Eh |
| One Electron Energy | -13925.59858310 | Eh |
| Two Electron Energy | 6350.49625502 | Eh |
| Potential Energy | -3735.45374786 | Eh |
| Kinetic Energy | 1822.41804076 | Eh |
| Virial Ratio | 2.04972386 | |
| DLPNO-CCSD(T) CCSD Energy | -1920.93097033 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1921.23781884 | |
| T1 diagnostic | 0.011285542 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -133.87788 | 134.43681 | 0.55893 |
| y | -111.26827 | 111.70701 | 0.43875 |
| z | 21.69141 | -21.24048 | 0.45093 |
| μ [Debye] | 2.13909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1913.0357071 | Eh |
| Nuclear Repulsion | 5662.06662098 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1920.93097033 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1921.23781884 |
Report data
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