GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_82 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255038 |
| 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 | 1.545393 |
| C1 | C2 | 1.462893 |
| C1 | O18 | 1.208930 |
| C2 | C3 | 1.441601 |
| C2 | C11 | 1.418737 |
| C3 | C4 | 1.516337 |
| C3 | O16 | 1.237161 |
| C4 | C7 | 1.544546 |
| C4 | C5 | 1.514738 |
| C4 | H10 | 1.095788 |
| C5 | C6 | 1.538252 |
| C5 | O17 | 1.206299 |
| C6 | C21 | 1.534286 |
| C6 | O19 | 1.410554 |
| C7 | C34 | 1.517071 |
| C7 | H8 | 1.088390 |
| C7 | H9 | 1.087323 |
| C11 | C12 | 1.488864 |
| C11 | O15 | 1.286576 |
| C12 | C24 | 1.542414 |
| C12 | H13 | 1.090448 |
| C12 | H14 | 1.088847 |
| O15 | H56 | 1.014861 |
| O19 | H20 | 0.960633 |
| C21 | C45 | 1.513181 |
| C21 | H22 | 1.090308 |
| C21 | H23 | 1.088119 |
| C24 | C26 | 1.526930 |
| C24 | C30 | 1.524077 |
| C24 | H25 | 1.091711 |
| C26 | H28 | 1.099358 |
| C26 | H27 | 1.091713 |
| C26 | H29 | 1.091035 |
| C30 | H33 | 1.091830 |
| C30 | H31 | 1.090538 |
| C30 | H32 | 1.090003 |
| C34 | Ag57 | 2.383353 |
| C34 | C36 | 1.362426 |
| C34 | H35 | 1.088089 |
| C36 | C41 | 1.509682 |
| C36 | C37 | 1.501422 |
| C37 | H40 | 1.092711 |
| C37 | H39 | 1.091052 |
| C37 | H38 | 1.085561 |
| C41 | H42 | 1.092551 |
| C41 | H44 | 1.091314 |
| C41 | H43 | 1.090062 |
| C45 | Ag57 | 2.386511 |
| C45 | C47 | 1.363433 |
| C45 | H46 | 1.086917 |
| C47 | C48 | 1.507066 |
| C47 | C52 | 1.501848 |
| C48 | H50 | 1.092722 |
| C48 | H51 | 1.090987 |
| C48 | H49 | 1.089647 |
| C52 | H53 | 1.093233 |
| C52 | H54 | 1.090439 |
| C52 | H55 | 1.087125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.36159451 | Eh |
| Nuclear Repulsion | 3218.90487746 | Eh |
| Electronic Energy | -4552.26647197 | Eh |
| One Electron Energy | -8263.72859182 | Eh |
| Two Electron Energy | 3711.46211985 | Eh |
| Potential Energy | -2576.45401142 | Eh |
| Kinetic Energy | 1243.09241690 | Eh |
| Virial Ratio | 2.07261663 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79961513 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02086016 | |
| T1 diagnostic | 0.012069928 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.23471 | -52.88945 | -1.65474 |
| y | -0.58044 | 0.12488 | -0.45556 |
| z | 24.94602 | -26.64485 | -1.69883 |
| μ [Debye] | 6.13817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.36159451 | Eh |
| Final Single Point Energy | -1339.02086016 | |
| Nuclear Repulsion | 3218.90487746 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79961513 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02086016 |
Report data
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