GENERAL INFO
| Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_0mer_enol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254998 |
| 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 | 1.529540 |
| C1 | C2 | 1.450725 |
| C1 | O17 | 1.214433 |
| C2 | C3 | 1.453815 |
| C2 | C10 | 1.398930 |
| C3 | C4 | 1.482562 |
| C3 | O15 | 1.238726 |
| C4 | C7 | 1.506315 |
| C4 | C5 | 1.334831 |
| C5 | C6 | 1.500700 |
| C5 | O16 | 1.362926 |
| C6 | C20 | 1.554382 |
| C6 | O18 | 1.403097 |
| C7 | C33 | 1.513049 |
| C7 | H8 | 1.092907 |
| C7 | H9 | 1.090456 |
| C10 | C11 | 1.488832 |
| C10 | O14 | 1.295571 |
| C11 | C23 | 1.544618 |
| C11 | H12 | 1.090649 |
| C11 | H13 | 1.087903 |
| O14 | H55 | 1.001966 |
| O16 | H57 | 0.972400 |
| O18 | H19 | 0.969359 |
| C20 | C44 | 1.497833 |
| C20 | H22 | 1.092907 |
| C20 | H21 | 1.089007 |
| C23 | C25 | 1.525208 |
| C23 | C29 | 1.524355 |
| C23 | H24 | 1.093438 |
| C25 | H28 | 1.092032 |
| C25 | H26 | 1.091918 |
| C25 | H27 | 1.090217 |
| C29 | H32 | 1.092257 |
| C29 | H31 | 1.090576 |
| C29 | H30 | 1.090285 |
| C33 | Ag56 | 2.306512 |
| C33 | C35 | 1.367598 |
| C33 | H34 | 1.088683 |
| C35 | C36 | 1.505806 |
| C35 | C40 | 1.504220 |
| C36 | H37 | 1.092690 |
| C36 | H38 | 1.090170 |
| C36 | H39 | 1.088809 |
| C40 | H43 | 1.093135 |
| C40 | H41 | 1.089800 |
| C40 | H42 | 1.087769 |
| C44 | C46 | 1.332877 |
| C44 | H45 | 1.085456 |
| C46 | C47 | 1.501584 |
| C46 | C51 | 1.501537 |
| C47 | H48 | 1.092994 |
| C47 | H50 | 1.092325 |
| C47 | H49 | 1.088679 |
| C51 | H54 | 1.093232 |
| C51 | H52 | 1.092019 |
| C51 | H53 | 1.087620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1333.38297102 | Eh |
| Nuclear Repulsion | 2945.75888695 | Eh |
| Electronic Energy | -4279.14185796 | Eh |
| One Electron Energy | -7721.03968835 | Eh |
| Two Electron Energy | 3441.89783038 | Eh |
| Potential Energy | -2576.56103318 | Eh |
| Kinetic Energy | 1243.17806216 | Eh |
| Virial Ratio | 2.07255993 | |
| DLPNO-CCSD(T) CCSD Energy | -1338.7885137 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00770647 | |
| T1 diagnostic | 0.011778019 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -230.12653 | 233.49476 | 3.36823 |
| y | -80.22450 | 81.82719 | 1.60269 |
| z | 46.66657 | -46.50189 | 0.16468 |
| μ [Debye] | 9.49038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1333.38297102 | Eh |
| Final Single Point Energy | -1339.00770647 | |
| Nuclear Repulsion | 2945.75888695 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1338.7885137 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1339.00770647 |
Report data
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