GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_1S_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254994 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C24H38O6Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.534721 |
| C1 | C2 | 1.443663 |
| C1 | O17 | 1.219170 |
| C2 | C3 | 1.449812 |
| C2 | C10 | 1.402658 |
| C3 | C4 | 1.471803 |
| C3 | O15 | 1.242243 |
| C4 | C7 | 1.509590 |
| C4 | C5 | 1.343836 |
| C5 | C6 | 1.499962 |
| C5 | O16 | 1.341322 |
| C6 | C20 | 1.553967 |
| C6 | O18 | 1.417298 |
| C7 | C33 | 1.513765 |
| C7 | H8 | 1.091138 |
| C7 | H9 | 1.090659 |
| C10 | C11 | 1.488069 |
| C10 | O14 | 1.293438 |
| C11 | C23 | 1.544682 |
| C11 | H12 | 1.090604 |
| C11 | H13 | 1.088016 |
| O14 | H55 | 1.006338 |
| O16 | H69 | 0.959834 |
| O18 | H19 | 0.969782 |
| C20 | C44 | 1.495204 |
| C20 | H22 | 1.094559 |
| C20 | H21 | 1.090329 |
| C23 | C25 | 1.525205 |
| C23 | C29 | 1.524079 |
| C23 | H24 | 1.093264 |
| C25 | H28 | 1.092042 |
| C25 | H26 | 1.091999 |
| C25 | H27 | 1.090198 |
| C29 | H32 | 1.092280 |
| C29 | H31 | 1.090659 |
| C29 | H30 | 1.090284 |
| C33 | Ag56 | 2.300189 |
| C33 | C35 | 1.366102 |
| C33 | H34 | 1.088118 |
| C35 | Ag56 | 2.398881 |
| C35 | C36 | 1.508443 |
| C35 | C40 | 1.504867 |
| C36 | H37 | 1.092677 |
| C36 | H38 | 1.090335 |
| C36 | H39 | 1.088890 |
| C40 | H43 | 1.092660 |
| C40 | H41 | 1.089813 |
| C40 | H42 | 1.087545 |
| C44 | C46 | 1.331902 |
| C44 | H45 | 1.084960 |
| C46 | C47 | 1.502144 |
| C46 | C51 | 1.501911 |
| C47 | H48 | 1.093001 |
| C47 | H50 | 1.092486 |
| C47 | H49 | 1.088649 |
| C51 | H54 | 1.092604 |
| C51 | H52 | 1.092303 |
| C51 | H53 | 1.087819 |
| Ag56 | O58 | 2.153221 |
| C57 | C60 | 1.515189 |
| C57 | C64 | 1.510969 |
| C57 | O58 | 1.449029 |
| C57 | H68 | 1.092716 |
| O58 | H59 | 0.979858 |
| C60 | H61 | 1.093892 |
| C60 | H62 | 1.089927 |
| C60 | H63 | 1.089921 |
| C64 | H66 | 1.096163 |
| C64 | H67 | 1.089141 |
| C64 | H65 | 1.089086 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1526.60173428 | Eh |
| Nuclear Repulsion | 3811.34291947 | Eh |
| Electronic Energy | -5337.94465375 | Eh |
| One Electron Energy | -9708.50806110 | Eh |
| Two Electron Energy | 4370.56340735 | Eh |
| Potential Energy | -2962.77992976 | Eh |
| Kinetic Energy | 1436.17819548 | Eh |
| Virial Ratio | 2.06296123 | |
| DLPNO-CCSD(T) CCSD Energy | -1532.84574877 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1533.09523777 | |
| T1 diagnostic | 0.011645337 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -143.57436 | 145.22995 | 1.65560 |
| y | -132.30568 | 134.06997 | 1.76429 |
| z | -11.42880 | 12.22521 | 0.79640 |
| μ [Debye] | 6.47434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1526.60173428 | Eh |
| Final Single Point Energy | -1533.09523777 | |
| Nuclear Repulsion | 3811.34291947 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1532.84574877 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1533.09523777 |
Report data
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