GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_57 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255222 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H30O5Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.543648 |
| C1 | C2 | 1.435449 |
| C1 | O18 | 1.233353 |
| C2 | C3 | 1.473433 |
| C2 | C11 | 1.411741 |
| C3 | C4 | 1.536023 |
| C3 | O16 | 1.209040 |
| C4 | C7 | 1.546037 |
| C4 | C5 | 1.503185 |
| C4 | H10 | 1.092723 |
| C5 | C6 | 1.530530 |
| C5 | O17 | 1.203498 |
| C6 | C21 | 1.523773 |
| C6 | O19 | 1.429444 |
| C7 | C34 | 1.505993 |
| C7 | H9 | 1.092285 |
| C7 | H8 | 1.086306 |
| C11 | C12 | 1.490753 |
| C11 | O15 | 1.291830 |
| C12 | C24 | 1.535467 |
| C12 | H14 | 1.095270 |
| C12 | H13 | 1.090753 |
| O15 | H56 | 1.001155 |
| O19 | H20 | 0.960003 |
| C21 | C45 | 1.514071 |
| C21 | H22 | 1.089808 |
| C21 | H23 | 1.089351 |
| C24 | C26 | 1.527698 |
| C24 | C30 | 1.527603 |
| C24 | H25 | 1.094089 |
| C26 | H27 | 1.091683 |
| C26 | H28 | 1.090342 |
| C26 | H29 | 1.088599 |
| C30 | H32 | 1.091904 |
| C30 | H33 | 1.090088 |
| C30 | H31 | 1.090053 |
| C34 | Ag57 | 2.379971 |
| C34 | C36 | 1.364574 |
| C34 | H35 | 1.088610 |
| C36 | Ag57 | 2.412532 |
| C36 | C37 | 1.508638 |
| C36 | C41 | 1.505470 |
| C37 | H39 | 1.092811 |
| C37 | H38 | 1.090754 |
| C37 | H40 | 1.089129 |
| C41 | H42 | 1.093072 |
| C41 | H44 | 1.089925 |
| C41 | H43 | 1.087823 |
| C45 | Ag57 | 2.377554 |
| C45 | C47 | 1.361520 |
| C45 | H46 | 1.086230 |
| C47 | C48 | 1.508852 |
| C47 | C52 | 1.503049 |
| C48 | H49 | 1.092683 |
| C48 | H51 | 1.090920 |
| C48 | H50 | 1.089146 |
| C52 | H55 | 1.092787 |
| C52 | H53 | 1.090483 |
| C52 | H54 | 1.086130 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37687043 | Eh |
| Nuclear Repulsion | 2995.43399077 | Eh |
| Electronic Energy | -4328.81086120 | Eh |
| One Electron Energy | -7819.03583080 | Eh |
| Two Electron Energy | 3490.22496960 | Eh |
| Potential Energy | -2576.42037090 | Eh |
| Kinetic Energy | 1243.04350047 | Eh |
| Virial Ratio | 2.07267113 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79932834 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01978464 | |
| T1 diagnostic | 0.011989676 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -181.86186 | 185.05704 | 3.19518 |
| y | 32.28933 | -32.87876 | -0.58943 |
| z | -34.58819 | 34.10130 | -0.48689 |
| μ [Debye] | 8.35075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37687043 | Eh |
| Nuclear Repulsion | 2995.43399077 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79932834 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01978464 |
Report data
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