GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255247 |
| 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 | 1.544477 |
| C1 | C2 | 1.434234 |
| C1 | O18 | 1.221236 |
| C2 | C3 | 1.448175 |
| C2 | C11 | 1.405313 |
| C3 | C4 | 1.519437 |
| C3 | O16 | 1.231011 |
| C4 | C7 | 1.554660 |
| C4 | C5 | 1.500597 |
| C4 | H10 | 1.093234 |
| C5 | C6 | 1.509848 |
| C5 | O17 | 1.219206 |
| C6 | C21 | 1.563607 |
| C6 | O19 | 1.410136 |
| C7 | C34 | 1.500850 |
| C7 | H9 | 1.089950 |
| C7 | H8 | 1.086838 |
| C11 | C12 | 1.483548 |
| C11 | O15 | 1.292294 |
| C12 | C24 | 1.547571 |
| C12 | H14 | 1.090785 |
| C12 | H13 | 1.088641 |
| O15 | H56 | 1.007117 |
| O17 | Ag57 | 2.294020 |
| O19 | Ag57 | 2.307810 |
| O19 | H20 | 0.981131 |
| C21 | C45 | 1.497420 |
| C21 | H23 | 1.092646 |
| C21 | H22 | 1.089702 |
| C24 | C30 | 1.524556 |
| C24 | C26 | 1.523917 |
| C24 | H25 | 1.093428 |
| C26 | H27 | 1.092331 |
| C26 | H28 | 1.090555 |
| C26 | H29 | 1.090219 |
| C30 | H31 | 1.091933 |
| C30 | H33 | 1.091018 |
| C30 | H32 | 1.090522 |
| C34 | C36 | 1.332689 |
| C34 | H35 | 1.088321 |
| C36 | C41 | 1.501225 |
| C36 | C37 | 1.500498 |
| C37 | H38 | 1.092601 |
| C37 | H40 | 1.091954 |
| C37 | H39 | 1.086702 |
| C41 | H42 | 1.092734 |
| C41 | H44 | 1.092105 |
| C41 | H43 | 1.089044 |
| C45 | C47 | 1.333665 |
| C45 | H46 | 1.086143 |
| C47 | C52 | 1.499359 |
| C47 | C48 | 1.499076 |
| C48 | H49 | 1.092806 |
| C48 | H51 | 1.091709 |
| C48 | H50 | 1.088420 |
| C52 | H55 | 1.092714 |
| C52 | H53 | 1.091900 |
| C52 | H54 | 1.088071 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.39298026 | Eh |
| Nuclear Repulsion | 3063.16564558 | Eh |
| Electronic Energy | -4396.55862584 | Eh |
| One Electron Energy | -7955.82089326 | Eh |
| Two Electron Energy | 3559.26226743 | Eh |
| Potential Energy | -2576.73144095 | Eh |
| Kinetic Energy | 1243.33846069 | Eh |
| Virial Ratio | 2.07242961 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79134469 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00940578 | |
| T1 diagnostic | 0.012298301 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 302.18699 | -304.51555 | -2.32857 |
| y | -17.87370 | 17.61193 | -0.26177 |
| z | -61.91968 | 62.65874 | 0.73906 |
| μ [Debye] | 6.24526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.39298026 | Eh |
| Final Single Point Energy | -1339.00940578 | |
| Nuclear Repulsion | 3063.16564558 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79134469 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00940578 |
Report data
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