GENERAL INFO
| Title: | /PS-tetramer/PS-tetramer-sp PS_tetramer_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5916 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H36 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.529223 |
| C1 | H67 | 1.101906 |
| C1 | H68 | 1.101643 |
| C1 | H69 | 1.100451 |
| H2 | C3 | 1.093339 |
| C3 | C7 | 1.392100 |
| C3 | C8 | 1.400614 |
| C4 | C6 | 1.532507 |
| C4 | H17 | 1.104358 |
| C4 | C8 | 1.513312 |
| H5 | C7 | 1.093082 |
| C6 | C52 | 1.534946 |
| C6 | H16 | 1.104299 |
| C6 | H15 | 1.103444 |
| C7 | C9 | 1.396084 |
| C8 | C10 | 1.397831 |
| C9 | H11 | 1.092914 |
| C9 | C12 | 1.393117 |
| C10 | H13 | 1.094283 |
| C10 | C12 | 1.395203 |
| C12 | H14 | 1.093233 |
| H18 | C21 | 1.093928 |
| H19 | C25 | 1.102493 |
| H20 | C23 | 1.093340 |
| C21 | C27 | 1.400692 |
| C21 | C23 | 1.393346 |
| H22 | C28 | 1.104035 |
| C23 | C34 | 1.395210 |
| H24 | C30 | 1.101917 |
| C25 | C51 | 1.534998 |
| C25 | C27 | 1.513532 |
| C25 | C32 | 1.536417 |
| H26 | C33 | 1.094331 |
| C27 | C38 | 1.398261 |
| C28 | C30 | 1.527053 |
| C28 | C32 | 1.533432 |
| C28 | C35 | 1.512391 |
| H29 | C32 | 1.101645 |
| C30 | H36 | 1.100528 |
| C30 | H31 | 1.101795 |
| C32 | H41 | 1.103698 |
| C33 | C40 | 1.395370 |
| C33 | C35 | 1.397738 |
| C34 | C42 | 1.394095 |
| C34 | H37 | 1.092972 |
| C35 | C43 | 1.400776 |
| C38 | C42 | 1.393704 |
| C38 | H44 | 1.093293 |
| H39 | C40 | 1.093287 |
| C40 | C45 | 1.392901 |
| C42 | H47 | 1.093123 |
| C43 | H46 | 1.093415 |
| C43 | C48 | 1.391739 |
| C45 | H49 | 1.092961 |
| C45 | C48 | 1.395921 |
| C48 | H50 | 1.093099 |
| C51 | H65 | 1.104309 |
| C51 | H66 | 1.103866 |
| C51 | C52 | 1.537960 |
| C52 | H53 | 1.103432 |
| C52 | C54 | 1.513311 |
| C54 | C63 | 1.400714 |
| C54 | C55 | 1.397505 |
| C55 | C57 | 1.394683 |
| C55 | H56 | 1.093418 |
| C57 | C59 | 1.393815 |
| C57 | H58 | 1.093092 |
| C59 | H60 | 1.092874 |
| C59 | C61 | 1.395613 |
| C61 | C63 | 1.392728 |
| C61 | H62 | 1.093218 |
| C63 | H64 | 1.093806 |
Solvation input
| CPCM Dielectric | -0.01173247286134Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1271.05086392678550 | Eh |
| Nuclear Repulsion | 3332.43914800087623 | Eh |
| Electronic Energy | -4603.47827945480003 | Eh |
| One Electron Energy | -8354.55372105036440 | Eh |
| Two Electron Energy | 3751.07544159556437 | Eh |
| Potential Energy | -2540.43471632461069 | Eh |
| Kinetic Energy | 1269.38385239782519 | Eh |
| Virial Ratio | 2.00131324463110 | |
| DLPNO-CCSD(T1) CCSD Energy | -1276.48064111 | Eh |
| T1 diagnostic | 0.009438717 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1271.05086393 | Eh |
| CPCM Dielectric | -0.01173247 | Eh |
| Nuclear Repulsion | 3332.439148 | Eh |
| DLPNO-CCSD(T1) CCSD Energy | -1276.48064111 | Eh |
Report data
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