GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255055 |
| 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 | 1.536458 |
| C1 | C2 | 1.461053 |
| C1 | O18 | 1.211927 |
| C2 | C3 | 1.441954 |
| C2 | C11 | 1.401774 |
| C3 | C4 | 1.528077 |
| C3 | O16 | 1.235603 |
| C4 | C7 | 1.534053 |
| C4 | C5 | 1.519019 |
| C4 | H10 | 1.100460 |
| C5 | C6 | 1.532686 |
| C5 | O17 | 1.201194 |
| C6 | C21 | 1.554580 |
| C6 | O19 | 1.393461 |
| C7 | C34 | 1.515906 |
| C7 | H8 | 1.090217 |
| C7 | H9 | 1.087047 |
| C11 | C12 | 1.489578 |
| C11 | O15 | 1.296479 |
| C12 | C24 | 1.537776 |
| C12 | H13 | 1.094896 |
| C12 | H14 | 1.086153 |
| O15 | H56 | 0.998337 |
| O19 | H20 | 0.966657 |
| C21 | C45 | 1.507427 |
| C21 | H22 | 1.094628 |
| C21 | H23 | 1.088272 |
| C24 | C30 | 1.526785 |
| C24 | C26 | 1.524369 |
| C24 | H25 | 1.091616 |
| C26 | H27 | 1.092479 |
| C26 | H28 | 1.090495 |
| C26 | H29 | 1.090085 |
| C30 | H31 | 1.094053 |
| C30 | H33 | 1.093652 |
| C30 | H32 | 1.089920 |
| C34 | Ag57 | 2.311956 |
| C34 | C36 | 1.366006 |
| C34 | H35 | 1.087030 |
| C36 | C41 | 1.508857 |
| C36 | C37 | 1.500693 |
| C37 | H39 | 1.093207 |
| C37 | H38 | 1.090509 |
| C37 | H40 | 1.085425 |
| C41 | H44 | 1.092712 |
| C41 | H43 | 1.090839 |
| C41 | H42 | 1.089506 |
| C45 | Ag57 | 2.348102 |
| C45 | C47 | 1.367558 |
| C45 | H46 | 1.087240 |
| C47 | Ag57 | 2.390439 |
| C47 | C52 | 1.508317 |
| C47 | C48 | 1.503998 |
| C48 | H49 | 1.093197 |
| C48 | H50 | 1.089898 |
| C48 | H51 | 1.087428 |
| C52 | H54 | 1.092895 |
| C52 | H53 | 1.090761 |
| C52 | H55 | 1.089374 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.37471172 | Eh |
| Nuclear Repulsion | 3106.50915256 | Eh |
| Electronic Energy | -4439.88386428 | Eh |
| One Electron Energy | -8039.66537209 | Eh |
| Two Electron Energy | 3599.78150781 | Eh |
| Potential Energy | -2576.40228757 | Eh |
| Kinetic Energy | 1243.02757585 | Eh |
| Virial Ratio | 2.07268313 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.80458798 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02538033 | |
| T1 diagnostic | 0.012013438 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 118.16193 | -119.33916 | -1.17723 |
| y | -21.36725 | 21.92547 | 0.55822 |
| z | -23.19811 | 25.33201 | 2.13390 |
| μ [Debye] | 6.35502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.37471172 | Eh |
| Nuclear Repulsion | 3106.50915256 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.80458798 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.02538033 |
Report data
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