GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_23 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255066 |
| Program: | Orca 5.0.1 - 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 | 1.538549 |
| C1 | C2 | 1.446625 |
| C1 | O18 | 1.215606 |
| C2 | C3 | 1.449782 |
| C2 | C11 | 1.407759 |
| C3 | C4 | 1.527168 |
| C3 | O16 | 1.229739 |
| C4 | C7 | 1.537720 |
| C4 | C5 | 1.502153 |
| C4 | H10 | 1.102661 |
| C5 | C6 | 1.519282 |
| C5 | O17 | 1.215617 |
| C6 | C21 | 1.573080 |
| C6 | O19 | 1.398164 |
| C7 | C34 | 1.502186 |
| C7 | H8 | 1.090330 |
| C7 | H9 | 1.086496 |
| C11 | C12 | 1.489484 |
| C11 | O15 | 1.291713 |
| C12 | C24 | 1.551769 |
| C12 | H13 | 1.090976 |
| C12 | H14 | 1.084492 |
| O15 | H56 | 1.005126 |
| O19 | H20 | 0.973817 |
| C21 | C45 | 1.508753 |
| C21 | H23 | 1.091945 |
| C21 | H22 | 1.091108 |
| C24 | C26 | 1.525591 |
| C24 | C30 | 1.524669 |
| C24 | H25 | 1.092698 |
| C26 | H29 | 1.094186 |
| C26 | H27 | 1.091347 |
| C26 | H28 | 1.089967 |
| C30 | H31 | 1.091127 |
| C30 | H32 | 1.090390 |
| C30 | H33 | 1.090113 |
| C34 | C36 | 1.334178 |
| C34 | H35 | 1.086861 |
| C36 | C37 | 1.502839 |
| C36 | C41 | 1.499411 |
| C37 | H38 | 1.093030 |
| C37 | H40 | 1.091839 |
| C37 | H39 | 1.089105 |
| C41 | H42 | 1.092640 |
| C41 | H44 | 1.092034 |
| C41 | H43 | 1.085073 |
| C45 | Ag57 | 2.407257 |
| C45 | C47 | 1.357176 |
| C45 | H46 | 1.086399 |
| C47 | C52 | 1.505442 |
| C47 | C48 | 1.499573 |
| C48 | H49 | 1.092731 |
| C48 | H51 | 1.090625 |
| C48 | H50 | 1.086387 |
| C52 | H55 | 1.092572 |
| C52 | H53 | 1.090612 |
| C52 | H54 | 1.089001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38822504 | Eh |
| Nuclear Repulsion | 3016.56900539 | Eh |
| Electronic Energy | -4349.95723043 | Eh |
| One Electron Energy | -7861.90279732 | Eh |
| Two Electron Energy | 3511.94556689 | Eh |
| Potential Energy | -2576.64597358 | Eh |
| Kinetic Energy | 1243.25774854 | Eh |
| Virial Ratio | 2.07249541 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.79238498 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01109322 | |
| T1 diagnostic | 0.012236354 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 231.39254 | -233.16311 | -1.77057 |
| y | -76.34942 | 77.05274 | 0.70332 |
| z | 47.61809 | -46.49684 | 1.12125 |
| μ [Debye] | 5.61892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38822504 | Eh |
| Nuclear Repulsion | 3016.56900539 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.79238498 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.01109322 |
Report data
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