GENERAL INFO
| Title: | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255208 |
| 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 | 1.544539 |
| C1 | C2 | 1.439187 |
| C1 | O18 | 1.231742 |
| C2 | C3 | 1.473189 |
| C2 | C11 | 1.411179 |
| C3 | C4 | 1.544154 |
| C3 | O16 | 1.208900 |
| C4 | C7 | 1.550686 |
| C4 | C5 | 1.502390 |
| C4 | H10 | 1.090451 |
| C5 | C6 | 1.527900 |
| C5 | O17 | 1.205242 |
| C6 | C21 | 1.525378 |
| C6 | O19 | 1.426659 |
| C7 | C34 | 1.518119 |
| C7 | H9 | 1.092312 |
| C7 | H8 | 1.086589 |
| C11 | C12 | 1.484105 |
| C11 | O15 | 1.294057 |
| C12 | C24 | 1.548212 |
| C12 | H13 | 1.091068 |
| C12 | H14 | 1.087318 |
| O15 | H56 | 0.998481 |
| O19 | H20 | 0.960106 |
| C21 | C45 | 1.514869 |
| C21 | H23 | 1.089406 |
| C21 | H22 | 1.089367 |
| C24 | C26 | 1.524931 |
| C24 | C30 | 1.524269 |
| C24 | H25 | 1.092049 |
| C26 | H29 | 1.092088 |
| C26 | H27 | 1.091194 |
| C26 | H28 | 1.090278 |
| C30 | H33 | 1.092420 |
| C30 | H32 | 1.090468 |
| C30 | H31 | 1.090230 |
| C34 | Ag57 | 2.329171 |
| C34 | C36 | 1.365078 |
| C34 | H35 | 1.089387 |
| C36 | C37 | 1.508430 |
| C36 | C41 | 1.500449 |
| C37 | H38 | 1.092772 |
| C37 | H39 | 1.090540 |
| C37 | H40 | 1.089289 |
| C41 | H44 | 1.093568 |
| C41 | H42 | 1.089567 |
| C41 | H43 | 1.084519 |
| C45 | Ag57 | 2.369548 |
| C45 | C47 | 1.361603 |
| C45 | H46 | 1.086306 |
| C47 | C48 | 1.508637 |
| C47 | C52 | 1.502997 |
| C48 | H49 | 1.092610 |
| C48 | H51 | 1.090785 |
| C48 | H50 | 1.089208 |
| C52 | H55 | 1.092711 |
| C52 | H53 | 1.090481 |
| C52 | H54 | 1.085909 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37144299 | Eh |
| Nuclear Repulsion | 3029.39956573 | Eh |
| Electronic Energy | -4362.77100872 | Eh |
| One Electron Energy | -7886.79115195 | Eh |
| Two Electron Energy | 3524.02014323 | Eh |
| Potential Energy | -2576.41305561 | Eh |
| Kinetic Energy | 1243.04161262 | Eh |
| Virial Ratio | 2.07266839 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.7975787 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0185233 | |
| T1 diagnostic | 0.012022097 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -162.97102 | 166.05704 | 3.08602 |
| y | 53.13096 | -53.88233 | -0.75136 |
| z | -45.12313 | 45.13022 | 0.00710 |
| μ [Debye] | 8.07321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37144299 | Eh |
| Final Single Point Energy | -1339.0185233 | |
| Nuclear Repulsion | 3029.39956573 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.7975787 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0185233 |
Report data
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