GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255063 |
| 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 | 1.551163 |
| C1 | C2 | 1.455279 |
| C1 | O18 | 1.216354 |
| C2 | C3 | 1.444339 |
| C2 | C11 | 1.402237 |
| C3 | C4 | 1.515920 |
| C3 | O16 | 1.232167 |
| C4 | C7 | 1.550241 |
| C4 | C5 | 1.513118 |
| C4 | H10 | 1.090910 |
| C5 | C6 | 1.536778 |
| C5 | O17 | 1.204254 |
| C6 | C21 | 1.531202 |
| C6 | O19 | 1.417295 |
| C7 | C34 | 1.510326 |
| C7 | H9 | 1.093323 |
| C7 | H8 | 1.088266 |
| C11 | C12 | 1.488151 |
| C11 | O15 | 1.294421 |
| C12 | C24 | 1.553318 |
| C12 | H13 | 1.091235 |
| C12 | H14 | 1.084830 |
| O15 | H56 | 1.005021 |
| O19 | H20 | 0.960563 |
| C21 | C45 | 1.513061 |
| C21 | H23 | 1.092449 |
| C21 | H22 | 1.086972 |
| C24 | C26 | 1.527391 |
| C24 | C30 | 1.525223 |
| C24 | H25 | 1.092556 |
| C26 | H27 | 1.094891 |
| C26 | H28 | 1.090628 |
| C26 | H29 | 1.090291 |
| C30 | H31 | 1.090660 |
| C30 | H33 | 1.090448 |
| C30 | H32 | 1.090259 |
| C34 | Ag57 | 2.354842 |
| C34 | C36 | 1.365988 |
| C34 | H35 | 1.088227 |
| C36 | Ag57 | 2.402221 |
| C36 | C41 | 1.508551 |
| C36 | C37 | 1.503874 |
| C37 | H39 | 1.093141 |
| C37 | H40 | 1.089853 |
| C37 | H38 | 1.087501 |
| C41 | H44 | 1.092913 |
| C41 | H42 | 1.090838 |
| C41 | H43 | 1.089486 |
| C45 | Ag57 | 2.320098 |
| C45 | C47 | 1.365102 |
| C45 | H46 | 1.086973 |
| C47 | C48 | 1.508292 |
| C47 | C52 | 1.500338 |
| C48 | H51 | 1.092693 |
| C48 | H50 | 1.090983 |
| C48 | H49 | 1.089436 |
| C52 | H54 | 1.093252 |
| C52 | H53 | 1.090346 |
| C52 | H55 | 1.085045 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37006282 | Eh |
| Nuclear Repulsion | 3141.29487651 | Eh |
| Electronic Energy | -4474.66493933 | Eh |
| One Electron Energy | -8109.64612607 | Eh |
| Two Electron Energy | 3634.98118675 | Eh |
| Potential Energy | -2576.40925285 | Eh |
| Kinetic Energy | 1243.03919003 | Eh |
| Virial Ratio | 2.07266937 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80242678 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02349303 | |
| T1 diagnostic | 0.012037426 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 106.21072 | -108.29769 | -2.08696 |
| y | 6.50349 | -7.09570 | -0.59221 |
| z | 22.83281 | -24.12472 | -1.29191 |
| μ [Debye] | 6.41780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37006282 | Eh |
| Final Single Point Energy | -1339.02349303 | |
| Nuclear Repulsion | 3141.29487651 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80242678 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02349303 |
Report data
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