GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_81 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255039 |
| 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 | 1.551598 |
| C1 | C2 | 1.450730 |
| C1 | O18 | 1.218150 |
| C2 | C3 | 1.438739 |
| C2 | C11 | 1.407972 |
| C3 | C4 | 1.514574 |
| C3 | O16 | 1.235376 |
| C4 | C7 | 1.552268 |
| C4 | C5 | 1.512874 |
| C4 | H10 | 1.092636 |
| C5 | C6 | 1.539165 |
| C5 | O17 | 1.203806 |
| C6 | C21 | 1.529862 |
| C6 | O19 | 1.416999 |
| C7 | C34 | 1.521428 |
| C7 | H9 | 1.090275 |
| C7 | H8 | 1.088184 |
| C11 | C12 | 1.485219 |
| C11 | O15 | 1.291106 |
| C12 | C24 | 1.547082 |
| C12 | H13 | 1.090824 |
| C12 | H14 | 1.087700 |
| O15 | H56 | 1.008970 |
| O19 | H20 | 0.960583 |
| C21 | C45 | 1.512450 |
| C21 | H23 | 1.092184 |
| C21 | H22 | 1.086741 |
| C24 | C26 | 1.525224 |
| C24 | C30 | 1.524122 |
| C24 | H25 | 1.094816 |
| C26 | H27 | 1.091664 |
| C26 | H28 | 1.090976 |
| C26 | H29 | 1.090873 |
| C30 | H33 | 1.092062 |
| C30 | H32 | 1.090557 |
| C30 | H31 | 1.090505 |
| C34 | Ag57 | 2.382110 |
| C34 | C36 | 1.363436 |
| C34 | H35 | 1.088734 |
| C36 | C41 | 1.511180 |
| C36 | C37 | 1.500542 |
| C37 | H40 | 1.092330 |
| C37 | H39 | 1.091261 |
| C37 | H38 | 1.085922 |
| C41 | H42 | 1.092669 |
| C41 | H44 | 1.091451 |
| C41 | H43 | 1.090273 |
| C45 | Ag57 | 2.339204 |
| C45 | C47 | 1.364224 |
| C45 | H46 | 1.087082 |
| C47 | C48 | 1.508104 |
| C47 | C52 | 1.500266 |
| C48 | H51 | 1.092597 |
| C48 | H50 | 1.091007 |
| C48 | H49 | 1.089401 |
| C52 | H54 | 1.093207 |
| C52 | H53 | 1.090508 |
| C52 | H55 | 1.084663 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.36661015 | Eh |
| Nuclear Repulsion | 3167.80692576 | Eh |
| Electronic Energy | -4501.17353591 | Eh |
| One Electron Energy | -8162.40519161 | Eh |
| Two Electron Energy | 3661.23165570 | Eh |
| Potential Energy | -2576.43715423 | Eh |
| Kinetic Energy | 1243.07054408 | Eh |
| Virial Ratio | 2.07263953 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79810204 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0192394 | |
| T1 diagnostic | 0.012042584 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 101.04602 | -102.85195 | -1.80593 |
| y | 7.36189 | -8.02234 | -0.66046 |
| z | 14.15101 | -15.26345 | -1.11244 |
| μ [Debye] | 5.64663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.36661015 | Eh |
| Final Single Point Energy | -1339.0192394 | |
| Nuclear Repulsion | 3167.80692576 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79810204 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0192394 |
Report data
This HTML file
