GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_0mer_keto |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254985 |
| 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 | 1.542169 |
| C1 | C2 | 1.459395 |
| C1 | O18 | 1.210885 |
| C2 | C3 | 1.443990 |
| C2 | C11 | 1.399478 |
| C3 | C4 | 1.522441 |
| C3 | O16 | 1.232367 |
| C4 | C7 | 1.529979 |
| C4 | C5 | 1.516548 |
| C4 | H10 | 1.100707 |
| C5 | C6 | 1.526754 |
| C5 | O17 | 1.205838 |
| C6 | C21 | 1.558748 |
| C6 | O19 | 1.384819 |
| C7 | C34 | 1.507300 |
| C7 | H9 | 1.091808 |
| C7 | H8 | 1.086454 |
| C11 | C12 | 1.487562 |
| C11 | O15 | 1.296258 |
| C12 | C24 | 1.545509 |
| C12 | H13 | 1.090596 |
| C12 | H14 | 1.087748 |
| O15 | H56 | 0.996942 |
| O19 | H20 | 0.968328 |
| C21 | C45 | 1.507288 |
| C21 | H23 | 1.094651 |
| C21 | H22 | 1.091032 |
| C24 | C26 | 1.525416 |
| C24 | C30 | 1.524361 |
| C24 | H25 | 1.093569 |
| C26 | H28 | 1.092471 |
| C26 | H27 | 1.091803 |
| C26 | H29 | 1.090351 |
| C30 | H31 | 1.092078 |
| C30 | H33 | 1.090365 |
| C30 | H32 | 1.090261 |
| C34 | Ag57 | 2.356772 |
| C34 | C36 | 1.366038 |
| C34 | H35 | 1.088050 |
| C36 | Ag57 | 2.398732 |
| C36 | C41 | 1.508937 |
| C36 | C37 | 1.505551 |
| C37 | H38 | 1.093004 |
| C37 | H39 | 1.089855 |
| C37 | H40 | 1.087692 |
| C41 | H43 | 1.092876 |
| C41 | H44 | 1.090788 |
| C41 | H42 | 1.089327 |
| C45 | Ag57 | 2.341131 |
| C45 | C47 | 1.362666 |
| C45 | H46 | 1.086943 |
| C47 | Ag57 | 2.440721 |
| C47 | C52 | 1.506793 |
| C47 | C48 | 1.504896 |
| C48 | H50 | 1.093095 |
| C48 | H49 | 1.089917 |
| C48 | H51 | 1.088003 |
| C52 | H53 | 1.092630 |
| C52 | H54 | 1.090775 |
| C52 | H55 | 1.088827 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38500366 | Eh |
| Nuclear Repulsion | 3054.09509107 | Eh |
| Electronic Energy | -4387.48009473 | Eh |
| One Electron Energy | -7935.45603805 | Eh |
| Two Electron Energy | 3547.97594332 | Eh |
| Potential Energy | -2576.42708887 | Eh |
| Kinetic Energy | 1243.04208521 | Eh |
| Virial Ratio | 2.07267889 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80993742 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.03059167 | |
| T1 diagnostic | 0.012036713 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 142.24717 | -143.95934 | -1.71217 |
| y | -73.22472 | 74.34462 | 1.11990 |
| z | 9.18264 | -7.73499 | 1.44765 |
| μ [Debye] | 6.37044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38500366 | Eh |
| Final Single Point Energy | -1339.03059167 | |
| Nuclear Repulsion | 3054.09509107 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80993742 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.03059167 |
Report data
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