GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_33 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255252 |
| Program: | Orca 5.0.1 - 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 | 1.527990 |
| C1 | C2 | 1.418280 |
| C1 | O18 | 1.251937 |
| C2 | C3 | 1.486068 |
| C2 | C11 | 1.401316 |
| C3 | C4 | 1.519384 |
| C3 | O16 | 1.205058 |
| C4 | C7 | 1.563399 |
| C4 | C5 | 1.496993 |
| C4 | H10 | 1.090161 |
| C5 | C6 | 1.532738 |
| C5 | O17 | 1.203767 |
| C6 | C21 | 1.558674 |
| C6 | O19 | 1.401754 |
| C7 | C34 | 1.495600 |
| C7 | H8 | 1.091027 |
| C7 | H9 | 1.090462 |
| C11 | C12 | 1.484359 |
| C11 | O15 | 1.299548 |
| C12 | C24 | 1.555160 |
| C12 | H14 | 1.092067 |
| C12 | H13 | 1.085349 |
| O15 | H56 | 0.988450 |
| O19 | H20 | 0.969877 |
| C21 | C45 | 1.508990 |
| C21 | H23 | 1.092421 |
| C21 | H22 | 1.089355 |
| C24 | C30 | 1.525706 |
| C24 | C26 | 1.525056 |
| C24 | H25 | 1.092481 |
| C26 | H27 | 1.090685 |
| C26 | H29 | 1.090681 |
| C26 | H28 | 1.090401 |
| C30 | H32 | 1.094970 |
| C30 | H33 | 1.089900 |
| C30 | H31 | 1.088838 |
| C34 | C36 | 1.332584 |
| C34 | H35 | 1.086141 |
| C36 | C41 | 1.502094 |
| C36 | C37 | 1.501445 |
| C37 | H39 | 1.093195 |
| C37 | H38 | 1.092305 |
| C37 | H40 | 1.088335 |
| C41 | H42 | 1.092687 |
| C41 | H44 | 1.092204 |
| C41 | H43 | 1.088003 |
| C45 | Ag57 | 2.453884 |
| C45 | C47 | 1.357557 |
| C45 | H46 | 1.087789 |
| C47 | C48 | 1.506130 |
| C47 | C52 | 1.503309 |
| C48 | H50 | 1.092632 |
| C48 | H51 | 1.090500 |
| C48 | H49 | 1.089086 |
| C52 | H53 | 1.092883 |
| C52 | H55 | 1.090105 |
| C52 | H54 | 1.086918 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38806882 | Eh |
| Nuclear Repulsion | 3023.04222560 | Eh |
| Electronic Energy | -4356.43029442 | Eh |
| One Electron Energy | -7874.63506098 | Eh |
| Two Electron Energy | 3518.20476656 | Eh |
| Potential Energy | -2576.63904425 | Eh |
| Kinetic Energy | 1243.25097543 | Eh |
| Virial Ratio | 2.07250112 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79340272 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01223582 | |
| T1 diagnostic | 0.012090692 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 221.88552 | -224.39859 | -2.51307 |
| y | 10.60110 | -10.11099 | 0.49011 |
| z | 89.21847 | -89.46596 | -0.24749 |
| μ [Debye] | 6.53838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38806882 | Eh |
| Final Single Point Energy | -1339.01223582 | |
| Nuclear Repulsion | 3023.0422256 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79340272 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01223582 |
Report data
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