GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255076 |
| 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 | 1.544176 |
| C1 | C2 | 1.434586 |
| C1 | O18 | 1.236264 |
| C2 | C3 | 1.465538 |
| C2 | C11 | 1.409495 |
| C3 | C4 | 1.526510 |
| C3 | O16 | 1.211239 |
| C4 | C7 | 1.546515 |
| C4 | C5 | 1.510284 |
| C4 | H10 | 1.091491 |
| C5 | C6 | 1.535082 |
| C5 | O17 | 1.205995 |
| C6 | C21 | 1.532458 |
| C6 | O19 | 1.418409 |
| C7 | C34 | 1.509704 |
| C7 | H9 | 1.093078 |
| C7 | H8 | 1.087956 |
| C11 | C12 | 1.483084 |
| C11 | O15 | 1.295515 |
| C12 | C24 | 1.548281 |
| C12 | H13 | 1.090983 |
| C12 | H14 | 1.088077 |
| O15 | H56 | 0.998190 |
| O19 | H20 | 0.960752 |
| C21 | C45 | 1.513865 |
| C21 | H23 | 1.091795 |
| C21 | H22 | 1.086772 |
| C24 | C26 | 1.524764 |
| C24 | C30 | 1.524005 |
| C24 | H25 | 1.091772 |
| C26 | H27 | 1.092272 |
| C26 | H28 | 1.091352 |
| C26 | H29 | 1.090049 |
| C30 | H33 | 1.092554 |
| C30 | H32 | 1.090576 |
| C30 | H31 | 1.090095 |
| C34 | Ag57 | 2.346476 |
| C34 | C36 | 1.366985 |
| C34 | H35 | 1.088299 |
| C36 | Ag57 | 2.398014 |
| C36 | C41 | 1.508005 |
| C36 | C37 | 1.504415 |
| C37 | H39 | 1.093148 |
| C37 | H40 | 1.089922 |
| C37 | H38 | 1.087512 |
| C41 | H44 | 1.092878 |
| C41 | H42 | 1.090753 |
| C41 | H43 | 1.089228 |
| C45 | Ag57 | 2.313660 |
| C45 | C47 | 1.366154 |
| C45 | H46 | 1.087548 |
| C47 | C48 | 1.508738 |
| C47 | C52 | 1.499694 |
| C48 | H51 | 1.092704 |
| C48 | H50 | 1.090910 |
| C48 | H49 | 1.089564 |
| C52 | H54 | 1.093273 |
| C52 | H53 | 1.090420 |
| C52 | H55 | 1.085124 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37084541 | Eh |
| Nuclear Repulsion | 3085.60944906 | Eh |
| Electronic Energy | -4418.98029447 | Eh |
| One Electron Energy | -7998.54250111 | Eh |
| Two Electron Energy | 3579.56220663 | Eh |
| Potential Energy | -2576.38374343 | Eh |
| Kinetic Energy | 1243.01289803 | Eh |
| Virial Ratio | 2.07269269 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79939451 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02036218 | |
| T1 diagnostic | 0.012059773 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 120.74990 | -123.07378 | -2.32388 |
| y | 29.14856 | -29.75402 | -0.60546 |
| z | 63.35184 | -65.21056 | -1.85872 |
| μ [Debye] | 7.71880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37084541 | Eh |
| Nuclear Repulsion | 3085.60944906 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79939451 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02036218 |
Report data
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