GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255234 |
| 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 | 1.557714 |
| C1 | C2 | 1.466091 |
| C1 | O18 | 1.207374 |
| C2 | C3 | 1.451307 |
| C2 | C11 | 1.407035 |
| C3 | C4 | 1.524056 |
| C3 | O16 | 1.232713 |
| C4 | C7 | 1.549165 |
| C4 | C5 | 1.504644 |
| C4 | H10 | 1.092109 |
| C5 | C6 | 1.524631 |
| C5 | O17 | 1.203560 |
| C6 | C21 | 1.522591 |
| C6 | O19 | 1.429728 |
| C7 | C34 | 1.506268 |
| C7 | H9 | 1.092351 |
| C7 | H8 | 1.086276 |
| C11 | C12 | 1.488679 |
| C11 | O15 | 1.292921 |
| C12 | C24 | 1.547307 |
| C12 | H14 | 1.091083 |
| C12 | H13 | 1.084288 |
| O15 | H56 | 1.005173 |
| O19 | H20 | 0.960465 |
| C21 | C45 | 1.513774 |
| C21 | H22 | 1.089474 |
| C21 | H23 | 1.089414 |
| C24 | C26 | 1.527330 |
| C24 | C30 | 1.524513 |
| C24 | H25 | 1.093259 |
| C26 | H27 | 1.093616 |
| C26 | H29 | 1.092769 |
| C26 | H28 | 1.090015 |
| C30 | H33 | 1.092247 |
| C30 | H32 | 1.090354 |
| C30 | H31 | 1.090281 |
| C34 | Ag57 | 2.381357 |
| C34 | C36 | 1.364267 |
| C34 | H35 | 1.088447 |
| C36 | Ag57 | 2.411783 |
| C36 | C37 | 1.508462 |
| C36 | C41 | 1.505591 |
| C37 | H39 | 1.092811 |
| C37 | H38 | 1.090744 |
| C37 | H40 | 1.089063 |
| C41 | H42 | 1.093067 |
| C41 | H44 | 1.089904 |
| C41 | H43 | 1.087871 |
| C45 | Ag57 | 2.373997 |
| C45 | C47 | 1.361866 |
| C45 | H46 | 1.086337 |
| C47 | C48 | 1.508816 |
| C47 | C52 | 1.503277 |
| C48 | H49 | 1.092698 |
| C48 | H51 | 1.090917 |
| C48 | H50 | 1.089151 |
| C52 | H55 | 1.092822 |
| C52 | H53 | 1.090526 |
| C52 | H54 | 1.086101 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37992099 | Eh |
| Nuclear Repulsion | 3044.50172224 | Eh |
| Electronic Energy | -4377.88164322 | Eh |
| One Electron Energy | -7916.66760789 | Eh |
| Two Electron Energy | 3538.78596466 | Eh |
| Potential Energy | -2576.43349338 | Eh |
| Kinetic Energy | 1243.05357240 | Eh |
| Virial Ratio | 2.07266489 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80509604 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02582744 | |
| T1 diagnostic | 0.011990768 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -163.81628 | 166.68926 | 2.87298 |
| y | 8.11410 | -8.53754 | -0.42343 |
| z | -37.55342 | 36.36126 | -1.19216 |
| μ [Debye] | 7.97920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37992099 | Eh |
| Final Single Point Energy | -1339.02582744 | |
| Nuclear Repulsion | 3044.50172224 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80509604 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02582744 |
Report data
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