GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255036 |
| 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 | 1.531082 |
| C1 | C2 | 1.447974 |
| C1 | O18 | 1.226501 |
| C2 | C3 | 1.460523 |
| C2 | C11 | 1.401508 |
| C3 | C4 | 1.532319 |
| C3 | O16 | 1.217327 |
| C4 | C7 | 1.531824 |
| C4 | C5 | 1.511956 |
| C4 | H10 | 1.099509 |
| C5 | C6 | 1.533561 |
| C5 | O17 | 1.204294 |
| C6 | C21 | 1.559031 |
| C6 | O19 | 1.394305 |
| C7 | C34 | 1.512560 |
| C7 | H8 | 1.090977 |
| C7 | H9 | 1.086957 |
| C11 | C12 | 1.488489 |
| C11 | O15 | 1.294186 |
| C12 | C24 | 1.545306 |
| C12 | H14 | 1.092071 |
| C12 | H13 | 1.085440 |
| O15 | H56 | 1.004679 |
| O19 | H20 | 0.962099 |
| C21 | C45 | 1.507885 |
| C21 | H22 | 1.094244 |
| C21 | H23 | 1.089890 |
| C24 | C26 | 1.526640 |
| C24 | C30 | 1.523795 |
| C24 | H25 | 1.092750 |
| C26 | H28 | 1.093435 |
| C26 | H27 | 1.092311 |
| C26 | H29 | 1.090247 |
| C30 | H31 | 1.092479 |
| C30 | H33 | 1.090506 |
| C30 | H32 | 1.090185 |
| C34 | Ag57 | 2.316025 |
| C34 | C36 | 1.365705 |
| C34 | H35 | 1.087268 |
| C36 | Ag57 | 2.441187 |
| C36 | C41 | 1.508339 |
| C36 | C37 | 1.502124 |
| C37 | H39 | 1.093160 |
| C37 | H38 | 1.090277 |
| C37 | H40 | 1.085965 |
| C41 | H44 | 1.092749 |
| C41 | H43 | 1.090916 |
| C41 | H42 | 1.089329 |
| C45 | Ag57 | 2.342314 |
| C45 | C47 | 1.366470 |
| C45 | H46 | 1.087526 |
| C47 | Ag57 | 2.393624 |
| C47 | C52 | 1.508472 |
| C47 | C48 | 1.503647 |
| C48 | H49 | 1.093219 |
| C48 | H50 | 1.089800 |
| C48 | H51 | 1.087462 |
| C52 | H54 | 1.092896 |
| C52 | H53 | 1.090836 |
| C52 | H55 | 1.089474 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37316794 | Eh |
| Nuclear Repulsion | 3118.04340007 | Eh |
| Electronic Energy | -4451.41656801 | Eh |
| One Electron Energy | -8062.86973726 | Eh |
| Two Electron Energy | 3611.45316925 | Eh |
| Potential Energy | -2576.40035767 | Eh |
| Kinetic Energy | 1243.02718973 | Eh |
| Virial Ratio | 2.07268222 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.8042177 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02512134 | |
| T1 diagnostic | 0.012022980 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 98.57508 | -100.78347 | -2.20840 |
| y | -47.74067 | 48.16425 | 0.42358 |
| z | -9.27496 | 10.88254 | 1.60758 |
| μ [Debye] | 7.02600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37316794 | Eh |
| Final Single Point Energy | -1339.02512134 | |
| Nuclear Repulsion | 3118.04340007 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.8042177 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02512134 |
Report data
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