GENERAL INFO
| Title: | /PFPS-tetramer-2/PFPS-tetramer-2-sp PFPS_tetramer_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5918 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H35F3S |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H66 | 1.101723 |
| C1 | H67 | 1.099575 |
| C1 | C4 | 1.530060 |
| C1 | H68 | 1.100261 |
| H2 | C3 | 1.094087 |
| C3 | C7 | 1.392557 |
| C3 | C8 | 1.400809 |
| C4 | H17 | 1.102103 |
| C4 | C8 | 1.515403 |
| C4 | C6 | 1.536154 |
| H5 | C7 | 1.093346 |
| C6 | C52 | 1.539329 |
| C6 | H16 | 1.102865 |
| C6 | H15 | 1.100484 |
| C7 | C9 | 1.395138 |
| C8 | C10 | 1.397347 |
| C9 | H11 | 1.092919 |
| C9 | C12 | 1.393672 |
| C10 | C12 | 1.393982 |
| C10 | H13 | 1.093333 |
| C12 | H14 | 1.093065 |
| H18 | C21 | 1.093276 |
| H19 | C25 | 1.102063 |
| H20 | C23 | 1.093134 |
| C21 | C27 | 1.397818 |
| C21 | C23 | 1.393795 |
| H22 | C28 | 1.102699 |
| C23 | C34 | 1.393870 |
| H24 | C30 | 1.100318 |
| C25 | C27 | 1.513448 |
| C25 | C32 | 1.537533 |
| C25 | C51 | 1.534628 |
| H26 | C33 | 1.092930 |
| C27 | C38 | 1.400749 |
| C28 | C35 | 1.514996 |
| C28 | C30 | 1.530319 |
| C28 | C32 | 1.529338 |
| H29 | C32 | 1.104198 |
| C30 | H36 | 1.101665 |
| C30 | H31 | 1.101960 |
| C32 | H41 | 1.102629 |
| C33 | C35 | 1.399154 |
| C33 | C40 | 1.393350 |
| C34 | H37 | 1.092936 |
| C34 | C42 | 1.395218 |
| C35 | C43 | 1.400601 |
| C38 | C42 | 1.393063 |
| C38 | H44 | 1.094048 |
| H39 | C40 | 1.093065 |
| C40 | C45 | 1.394189 |
| C42 | H47 | 1.093286 |
| C43 | C48 | 1.394430 |
| C43 | H46 | 1.093102 |
| C45 | C48 | 1.394677 |
| C45 | H49 | 1.092899 |
| C48 | H50 | 1.093278 |
| C51 | H64 | 1.098254 |
| C51 | C52 | 1.543109 |
| C51 | H65 | 1.102792 |
| C52 | S69 | 1.868373 |
| C52 | C53 | 1.529334 |
| C53 | C54 | 1.401512 |
| C53 | C62 | 1.395861 |
| C54 | C56 | 1.388225 |
| C54 | H55 | 1.091348 |
| C56 | H57 | 1.092313 |
| C56 | C58 | 1.394752 |
| C58 | C60 | 1.389505 |
| C58 | H59 | 1.092650 |
| C60 | H61 | 1.092811 |
| C60 | C62 | 1.395598 |
| C62 | H63 | 1.091735 |
| S69 | C70 | 1.801939 |
| C70 | F71 | 1.337725 |
| C70 | F73 | 1.336524 |
| C70 | F72 | 1.331270 |
Solvation input
| CPCM Dielectric | -0.01164869490373Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.31604455025627 | Eh |
| Nuclear Repulsion | 4779.06542339254975 | Eh |
| Electronic Energy | -6783.36981924790234 | Eh |
| One Electron Energy | -12262.49107715273203 | Eh |
| Two Electron Energy | 5479.12125790482969 | Eh |
| Potential Energy | -4006.87121002598997 | Eh |
| Kinetic Energy | 2002.55516547573347 | Eh |
| Virial Ratio | 2.00087931613814 | |
| DLPNO-CCSD(T1) CCSD Energy | -2010.83294822 | Eh |
| T1 diagnostic | 0.009838517 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.31604455 | Eh |
| CPCM Dielectric | -0.01164869 | Eh |
| Nuclear Repulsion | 4779.06542339 | Eh |
| DLPNO-CCSD(T1) CCSD Energy | -2010.83294822 | Eh |
Report data
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