GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_2S_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254990 |
| 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 | 1.535122 |
| C1 | C2 | 1.442410 |
| C1 | O17 | 1.219937 |
| C2 | C3 | 1.451077 |
| C2 | C10 | 1.402591 |
| C3 | C4 | 1.470229 |
| C3 | O15 | 1.242061 |
| C4 | C7 | 1.507587 |
| C4 | C5 | 1.341426 |
| C5 | C6 | 1.498264 |
| C5 | O16 | 1.345578 |
| C6 | C20 | 1.554003 |
| C6 | O18 | 1.417831 |
| C7 | C33 | 1.512831 |
| C7 | H9 | 1.091715 |
| C7 | H8 | 1.091455 |
| C10 | C11 | 1.488333 |
| C10 | O14 | 1.293479 |
| C11 | C23 | 1.544289 |
| C11 | H12 | 1.090685 |
| C11 | H13 | 1.088011 |
| O14 | H55 | 1.007981 |
| O16 | H81 | 0.960764 |
| O18 | H19 | 0.969355 |
| C20 | C44 | 1.495535 |
| C20 | H22 | 1.094134 |
| C20 | H21 | 1.090531 |
| C23 | C25 | 1.525284 |
| C23 | C29 | 1.524195 |
| C23 | H24 | 1.093208 |
| C25 | H28 | 1.092087 |
| C25 | H26 | 1.091902 |
| C25 | H27 | 1.090255 |
| C29 | H32 | 1.092337 |
| C29 | H31 | 1.090673 |
| C29 | H30 | 1.090310 |
| C33 | Ag56 | 2.343555 |
| C33 | C35 | 1.363094 |
| C33 | H34 | 1.087244 |
| C35 | Ag56 | 2.397929 |
| C35 | C36 | 1.508860 |
| C35 | C40 | 1.505232 |
| C36 | H37 | 1.092714 |
| C36 | H38 | 1.091008 |
| C36 | H39 | 1.089135 |
| C40 | H43 | 1.092677 |
| C40 | H41 | 1.089405 |
| C40 | H42 | 1.087430 |
| C44 | C46 | 1.331531 |
| C44 | H45 | 1.085013 |
| C46 | C51 | 1.502067 |
| C46 | C47 | 1.501933 |
| C47 | H48 | 1.093134 |
| C47 | H50 | 1.092487 |
| C47 | H49 | 1.088751 |
| C51 | H54 | 1.092930 |
| C51 | H52 | 1.092286 |
| C51 | H53 | 1.087875 |
| Ag56 | O70 | 2.252296 |
| C57 | C61 | 1.512568 |
| C57 | H60 | 1.095540 |
| C57 | H59 | 1.090346 |
| C57 | H58 | 1.089188 |
| C61 | C63 | 1.515420 |
| C61 | O67 | 1.443534 |
| C61 | H62 | 1.093878 |
| C63 | H64 | 1.091730 |
| C63 | H65 | 1.090983 |
| C63 | H66 | 1.089784 |
| O67 | H68 | 0.959962 |
| C69 | C72 | 1.516109 |
| C69 | C76 | 1.512769 |
| C69 | O70 | 1.441585 |
| C69 | H80 | 1.093491 |
| O70 | H71 | 0.975153 |
| C72 | H73 | 1.093443 |
| C72 | H74 | 1.090058 |
| C72 | H75 | 1.089573 |
| C76 | H78 | 1.096132 |
| C76 | H79 | 1.089600 |
| C76 | H77 | 1.089077 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1719.81648473 | Eh |
| Nuclear Repulsion | 4715.10446364 | Eh |
| Electronic Energy | -6434.92094837 | Eh |
| One Electron Energy | -11773.85759369 | Eh |
| Two Electron Energy | 5338.93664532 | Eh |
| Potential Energy | -3349.15089361 | Eh |
| Kinetic Energy | 1629.33440888 | Eh |
| Virial Ratio | 2.05553315 | |
| DLPNO-CCSD(T) CCSD Energy | -1726.88836271 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16647226 | |
| T1 diagnostic | 0.011240978 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -112.44789 | 114.15406 | 1.70617 |
| y | -120.45095 | 121.90434 | 1.45338 |
| z | -17.53378 | 18.62157 | 1.08779 |
| μ [Debye] | 6.33241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1719.81648473 | Eh |
| Final Single Point Energy | -1727.16647226 | |
| Nuclear Repulsion | 4715.10446364 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1726.88836271 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1727.16647226 |
Report data
This HTML file
