GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_313frag_Iso1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291967 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C21H29O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C5 | 1.459292 |
| O1 | C11 | 1.313480 |
| O2 | C14 | 1.332096 |
| O2 | H52 | 0.961015 |
| C3 | C6 | 1.538021 |
| C3 | C5 | 1.528877 |
| C3 | C4 | 1.499986 |
| C3 | H24 | 1.101457 |
| C4 | C7 | 1.494902 |
| C4 | C8 | 1.372193 |
| C5 | C12 | 1.523383 |
| C5 | C13 | 1.517271 |
| C6 | C9 | 1.531587 |
| C6 | H26 | 1.091735 |
| C6 | H25 | 1.088370 |
| C7 | C10 | 1.506012 |
| C7 | H27 | 1.100324 |
| C7 | H28 | 1.085764 |
| C8 | C11 | 1.449561 |
| C8 | C14 | 1.448631 |
| C9 | C10 | 1.507353 |
| C9 | H30 | 1.092197 |
| C9 | H29 | 1.090284 |
| C10 | C17 | 1.324007 |
| C11 | C15 | 1.378346 |
| C12 | H32 | 1.090478 |
| C12 | H31 | 1.088797 |
| C12 | H33 | 1.088636 |
| C13 | H34 | 1.089450 |
| C13 | H35 | 1.088782 |
| C13 | H36 | 1.088444 |
| C14 | C18 | 1.366632 |
| C15 | C16 | 1.388543 |
| C15 | H37 | 1.081137 |
| C16 | C19 | 1.496486 |
| C16 | C18 | 1.404776 |
| C17 | H39 | 1.082881 |
| C17 | H38 | 1.082774 |
| C18 | H40 | 1.083206 |
| C19 | C20 | 1.541434 |
| C19 | H41 | 1.091955 |
| C19 | H42 | 1.090809 |
| C20 | C21 | 1.531269 |
| C20 | H44 | 1.093477 |
| C20 | H43 | 1.090633 |
| C21 | C22 | 1.527724 |
| C21 | H46 | 1.096058 |
| C21 | H45 | 1.092455 |
| C22 | C23 | 1.522613 |
| C22 | H47 | 1.093726 |
| C22 | H48 | 1.093501 |
| C23 | H50 | 1.092295 |
| C23 | H49 | 1.091155 |
| C23 | H51 | 1.090215 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.97642547 | Eh |
| Nuclear Repulsion | 2043.18310794 | Eh |
| Electronic Energy | -3005.15953341 | Eh |
| One Electron Energy | -5347.38664526 | Eh |
| Two Electron Energy | 2342.22711185 | Eh |
| Potential Energy | -1923.32346939 | Eh |
| Kinetic Energy | 961.34704392 | Eh |
| Virial Ratio | 2.00065469 | |
| DLPNO-CCSD(T) CCSD Energy | -966.02084462 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -966.19839294 | |
| T1 diagnostic | 0.011690866 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.03799 | -6.62241 | -0.58442 |
| y | -5.78613 | 6.13060 | 0.34447 |
| z | -6.78680 | 7.60749 | 0.82069 |
| μ [Debye] | 2.70644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.97642547 | Eh |
| Final Single Point Energy | -966.19839294 | |
| Nuclear Repulsion | 2043.18310794 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -966.02084462 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -966.19839294 |
Report data
This HTML file
