GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_9 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255035 |
| 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 | 1.530688 |
| C1 | C2 | 1.448023 |
| C1 | O18 | 1.226930 |
| C2 | C3 | 1.460028 |
| C2 | C11 | 1.404198 |
| C3 | C4 | 1.533562 |
| C3 | O16 | 1.217262 |
| C4 | C7 | 1.531886 |
| C4 | C5 | 1.510880 |
| C4 | H10 | 1.099651 |
| C5 | C6 | 1.533056 |
| C5 | O17 | 1.204522 |
| C6 | C21 | 1.558583 |
| C6 | O19 | 1.394507 |
| C7 | C34 | 1.512797 |
| C7 | H8 | 1.090924 |
| C7 | H9 | 1.086854 |
| C11 | C12 | 1.489290 |
| C11 | O15 | 1.293747 |
| C12 | C24 | 1.553087 |
| C12 | H14 | 1.091408 |
| C12 | H13 | 1.084540 |
| O15 | H56 | 1.006391 |
| O19 | H20 | 0.962030 |
| C21 | C45 | 1.507749 |
| C21 | H22 | 1.094239 |
| C21 | H23 | 1.089849 |
| C24 | C30 | 1.527028 |
| C24 | C26 | 1.525190 |
| C24 | H25 | 1.092578 |
| C26 | H29 | 1.090638 |
| C26 | H27 | 1.090398 |
| C26 | H28 | 1.090247 |
| C30 | H31 | 1.094891 |
| C30 | H33 | 1.090844 |
| C30 | H32 | 1.090352 |
| C34 | Ag57 | 2.314253 |
| C34 | C36 | 1.365920 |
| C34 | H35 | 1.087331 |
| C36 | Ag57 | 2.440205 |
| C36 | C41 | 1.508439 |
| C36 | C37 | 1.502043 |
| C37 | H39 | 1.093182 |
| C37 | H38 | 1.090264 |
| C37 | H40 | 1.085926 |
| C41 | H44 | 1.092750 |
| C41 | H43 | 1.090942 |
| C41 | H42 | 1.089357 |
| C45 | Ag57 | 2.341156 |
| C45 | C47 | 1.366706 |
| C45 | H46 | 1.087492 |
| C47 | Ag57 | 2.393503 |
| C47 | C52 | 1.508481 |
| C47 | C48 | 1.503564 |
| C48 | H49 | 1.093231 |
| C48 | H50 | 1.089798 |
| C48 | H51 | 1.087449 |
| C52 | H54 | 1.092904 |
| C52 | H53 | 1.090834 |
| C52 | H55 | 1.089356 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.36927850 | Eh |
| Nuclear Repulsion | 3126.79953648 | Eh |
| Electronic Energy | -4460.16881499 | Eh |
| One Electron Energy | -8080.38412478 | Eh |
| Two Electron Energy | 3620.21530980 | Eh |
| Potential Energy | -2576.39536528 | Eh |
| Kinetic Energy | 1243.02608678 | Eh |
| Virial Ratio | 2.07268004 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.8021296 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0232973 | |
| T1 diagnostic | 0.012029415 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 103.79361 | -106.04099 | -2.24738 |
| y | -41.50160 | 41.89109 | 0.38949 |
| z | -12.39820 | 14.05468 | 1.65648 |
| μ [Debye] | 7.16514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.3692785 | Eh |
| Final Single Point Energy | -1339.0232973 | |
| Nuclear Repulsion | 3126.79953648 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.8021296 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.0232973 |
Report data
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