GENERAL INFO
| Title: | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_71 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/255050 |
| 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 | 1.543984 |
| C1 | C2 | 1.439566 |
| C1 | O18 | 1.217862 |
| C2 | C3 | 1.449310 |
| C2 | C11 | 1.408803 |
| C3 | C4 | 1.526004 |
| C3 | O16 | 1.230025 |
| C4 | C7 | 1.547679 |
| C4 | C5 | 1.502384 |
| C4 | H10 | 1.098572 |
| C5 | C6 | 1.510670 |
| C5 | O17 | 1.219129 |
| C6 | C21 | 1.551341 |
| C6 | O19 | 1.408179 |
| C7 | C34 | 1.499309 |
| C7 | H8 | 1.090772 |
| C7 | H9 | 1.086686 |
| C11 | C12 | 1.485451 |
| C11 | O15 | 1.290462 |
| C12 | C24 | 1.547594 |
| C12 | H13 | 1.090673 |
| C12 | H14 | 1.086726 |
| O15 | H56 | 1.004593 |
| O17 | Ag57 | 2.297118 |
| O19 | Ag57 | 2.311210 |
| O19 | H20 | 0.981279 |
| C21 | C45 | 1.495274 |
| C21 | H22 | 1.094981 |
| C21 | H23 | 1.087510 |
| C24 | C26 | 1.525181 |
| C24 | C30 | 1.523922 |
| C24 | H25 | 1.093903 |
| C26 | H27 | 1.091912 |
| C26 | H28 | 1.090862 |
| C26 | H29 | 1.090832 |
| C30 | H32 | 1.092203 |
| C30 | H33 | 1.090565 |
| C30 | H31 | 1.090401 |
| C34 | C36 | 1.333441 |
| C34 | H35 | 1.088038 |
| C36 | C37 | 1.501947 |
| C36 | C41 | 1.499663 |
| C37 | H38 | 1.092791 |
| C37 | H40 | 1.092036 |
| C37 | H39 | 1.089274 |
| C41 | H43 | 1.092716 |
| C41 | H42 | 1.092022 |
| C41 | H44 | 1.085882 |
| C45 | C47 | 1.332834 |
| C45 | H46 | 1.085384 |
| C47 | C52 | 1.501203 |
| C47 | C48 | 1.500875 |
| C48 | H50 | 1.092665 |
| C48 | H51 | 1.092178 |
| C48 | H49 | 1.088432 |
| C52 | H54 | 1.092451 |
| C52 | H55 | 1.091533 |
| C52 | H53 | 1.088577 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.39300759 | Eh |
| Nuclear Repulsion | 3029.25086429 | Eh |
| Electronic Energy | -4362.64387188 | Eh |
| One Electron Energy | -7888.04233263 | Eh |
| Two Electron Energy | 3525.39846075 | Eh |
| Potential Energy | -2576.72734077 | Eh |
| Kinetic Energy | 1243.33433317 | Eh |
| Virial Ratio | 2.07243319 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.7900865 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00773154 | |
| T1 diagnostic | 0.012296702 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -288.66106 | 290.76816 | 2.10710 |
| y | 131.50568 | -132.64474 | -1.13906 |
| z | 38.94991 | -38.75352 | 0.19640 |
| μ [Debye] | 6.10872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.39300759 | Eh |
| Final Single Point Energy | -1339.00773154 | |
| Nuclear Repulsion | 3029.25086429 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.7900865 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00773154 |
Report data
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