GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255250 |
| 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 | 1.528162 |
| C1 | C2 | 1.428070 |
| C1 | O18 | 1.235543 |
| C2 | C3 | 1.473252 |
| C2 | C11 | 1.402629 |
| C3 | C4 | 1.529373 |
| C3 | O16 | 1.208968 |
| C4 | C7 | 1.562759 |
| C4 | C5 | 1.496156 |
| C4 | H10 | 1.090934 |
| C5 | C6 | 1.517433 |
| C5 | O17 | 1.216169 |
| C6 | C21 | 1.567743 |
| C6 | O19 | 1.399695 |
| C7 | C34 | 1.502633 |
| C7 | H8 | 1.090469 |
| C7 | H9 | 1.088424 |
| C11 | C12 | 1.484519 |
| C11 | O15 | 1.299285 |
| C12 | C24 | 1.555235 |
| C12 | H14 | 1.090966 |
| C12 | H13 | 1.085685 |
| O15 | H56 | 0.990420 |
| O19 | H20 | 0.970968 |
| C21 | C45 | 1.511190 |
| C21 | H23 | 1.091587 |
| C21 | H22 | 1.090543 |
| C24 | C30 | 1.525262 |
| C24 | C26 | 1.525004 |
| C24 | H25 | 1.092672 |
| C26 | H29 | 1.091322 |
| C26 | H27 | 1.090440 |
| C26 | H28 | 1.090339 |
| C30 | H32 | 1.094276 |
| C30 | H33 | 1.090116 |
| C30 | H31 | 1.088818 |
| C34 | C36 | 1.334010 |
| C34 | H35 | 1.085393 |
| C36 | C37 | 1.501381 |
| C36 | C41 | 1.500980 |
| C37 | H39 | 1.093032 |
| C37 | H38 | 1.092022 |
| C37 | H40 | 1.088715 |
| C41 | H42 | 1.093188 |
| C41 | H44 | 1.091704 |
| C41 | H43 | 1.086964 |
| C45 | Ag57 | 2.454936 |
| C45 | C47 | 1.355085 |
| C45 | H46 | 1.086941 |
| C47 | C48 | 1.504972 |
| C47 | C52 | 1.500561 |
| C48 | H50 | 1.092501 |
| C48 | H51 | 1.090772 |
| C48 | H49 | 1.089117 |
| C52 | H53 | 1.092515 |
| C52 | H55 | 1.090372 |
| C52 | H54 | 1.086827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38904279 | Eh |
| Nuclear Repulsion | 3044.89168011 | Eh |
| Electronic Energy | -4378.28072291 | Eh |
| One Electron Energy | -7918.56579045 | Eh |
| Two Electron Energy | 3540.28506754 | Eh |
| Potential Energy | -2576.65387202 | Eh |
| Kinetic Energy | 1243.26482923 | Eh |
| Virial Ratio | 2.07248996 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79367214 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0122544 | |
| T1 diagnostic | 0.012160882 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -237.11647 | 239.26684 | 2.15037 |
| y | 54.80425 | -56.28394 | -1.47969 |
| z | -0.96508 | 0.82057 | -0.14451 |
| μ [Debye] | 6.64496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38904279 | Eh |
| Final Single Point Energy | -1339.0122544 | |
| Nuclear Repulsion | 3044.89168011 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79367214 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0122544 |
Report data
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