GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBD_Ag_frag355 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291981 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C16H22O2Ag |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.377719 |
| O1 | H31 | 0.959869 |
| O2 | C9 | 1.348142 |
| O2 | H32 | 0.958496 |
| C3 | C6 | 1.462184 |
| C3 | C5 | 1.366968 |
| C3 | H39 | 1.085786 |
| C4 | C7 | 1.331348 |
| C4 | H40 | 1.084970 |
| C4 | H41 | 1.081436 |
| C5 | Ag38 | 2.330940 |
| C5 | C7 | 1.486973 |
| C5 | H19 | 1.087248 |
| C6 | C9 | 1.405035 |
| C6 | C8 | 1.400996 |
| C7 | C10 | 1.501699 |
| C8 | C12 | 1.377298 |
| C9 | C13 | 1.386643 |
| C10 | H21 | 1.092369 |
| C10 | H20 | 1.091705 |
| C10 | H22 | 1.087356 |
| C11 | C14 | 1.504731 |
| C11 | C12 | 1.393846 |
| C11 | C13 | 1.386146 |
| C12 | H23 | 1.084572 |
| C13 | H24 | 1.083930 |
| C14 | C15 | 1.533601 |
| C14 | H26 | 1.092240 |
| C14 | H25 | 1.091508 |
| C15 | C16 | 1.524651 |
| C15 | H27 | 1.093293 |
| C15 | H28 | 1.092805 |
| C16 | C17 | 1.527454 |
| C16 | H29 | 1.095863 |
| C16 | H30 | 1.094514 |
| C17 | C18 | 1.524546 |
| C17 | H33 | 1.093797 |
| C17 | H34 | 1.092213 |
| C18 | H35 | 1.093070 |
| C18 | H37 | 1.091127 |
| C18 | H36 | 1.089857 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -914.62758892 | Eh |
| Nuclear Repulsion | 1582.74686935 | Eh |
| Electronic Energy | -2497.37445827 | Eh |
| One Electron Energy | -4435.05042561 | Eh |
| Two Electron Energy | 1937.67596735 | Eh |
| Potential Energy | -1739.37536450 | Eh |
| Kinetic Energy | 824.74777558 | Eh |
| Virial Ratio | 2.10897855 | |
| DLPNO-CCSD(T) CCSD Energy | -918.44133785 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -918.59626135 | |
| T1 diagnostic | 0.010108214 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -161.27437 | 162.43497 | 1.16061 |
| y | 98.87211 | -99.66411 | -0.79200 |
| z | -26.28570 | 26.16268 | -0.12302 |
| μ [Debye] | 3.58512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -914.62758892 | Eh |
| Final Single Point Energy | -918.59626135 | |
| Nuclear Repulsion | 1582.74686935 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -918.44133785 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -918.59626135 |
Report data
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