GENERAL INFO
| Title: | /TSprop-SCF3-2/TSprop-SCF3-2-sp TSprop_SCF3_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5862 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H36F3S |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.107019 |
| C2 | C55 | 1.535135 |
| C2 | C6 | 1.512512 |
| C2 | H3 | 1.100902 |
| H4 | C5 | 1.090166 |
| C5 | C10 | 1.391668 |
| C5 | C11 | 1.405437 |
| C6 | C11 | 1.483342 |
| C6 | H7 | 1.383349 |
| C6 | C14 | 1.517427 |
| H7 | S36 | 1.587247 |
| H8 | C10 | 1.092783 |
| H9 | C15 | 1.100832 |
| C10 | C17 | 1.394222 |
| C11 | C18 | 1.407999 |
| H12 | C16 | 1.093024 |
| H13 | C14 | 1.101738 |
| C14 | H24 | 1.100818 |
| C14 | C15 | 1.543676 |
| C15 | C21 | 1.511543 |
| C15 | C20 | 1.533604 |
| C16 | C22 | 1.392167 |
| C16 | C21 | 1.400201 |
| C17 | H25 | 1.092723 |
| C17 | C23 | 1.396055 |
| C18 | H26 | 1.091962 |
| C18 | C23 | 1.388034 |
| H19 | C22 | 1.092921 |
| C20 | H34 | 1.103582 |
| C20 | H35 | 1.103625 |
| C20 | C41 | 1.531109 |
| C21 | C27 | 1.398464 |
| C22 | C28 | 1.395790 |
| C23 | H29 | 1.092712 |
| C27 | H31 | 1.094331 |
| C27 | C30 | 1.395020 |
| C28 | H32 | 1.092868 |
| C28 | C30 | 1.393242 |
| C30 | H33 | 1.093110 |
| S36 | C37 | 1.794702 |
| C37 | F40 | 1.335921 |
| C37 | F39 | 1.337329 |
| C37 | F38 | 1.339480 |
| C41 | C42 | 1.514246 |
| C41 | H53 | 1.103367 |
| C41 | C54 | 1.530448 |
| C42 | C43 | 1.399285 |
| C42 | C51 | 1.401397 |
| C43 | H50 | 1.094350 |
| C43 | C44 | 1.394421 |
| C44 | C46 | 1.393819 |
| C44 | H45 | 1.092950 |
| C46 | H47 | 1.092778 |
| C46 | C48 | 1.395165 |
| C48 | H49 | 1.093126 |
| C48 | C51 | 1.394037 |
| C51 | H52 | 1.093218 |
| C54 | H74 | 1.100236 |
| C54 | H72 | 1.101627 |
| C54 | H73 | 1.101916 |
| C55 | C56 | 1.513647 |
| C55 | C68 | 1.529538 |
| C55 | H67 | 1.101264 |
| C56 | C65 | 1.397637 |
| C56 | C57 | 1.400085 |
| C57 | H64 | 1.093174 |
| C57 | C58 | 1.391988 |
| C58 | H59 | 1.093044 |
| C58 | C60 | 1.395201 |
| C60 | C62 | 1.392732 |
| C60 | H61 | 1.092897 |
| C62 | H63 | 1.093241 |
| C62 | C65 | 1.394376 |
| C65 | H66 | 1.092079 |
| C68 | H70 | 1.099929 |
| C68 | H71 | 1.101831 |
| C68 | H69 | 1.101631 |
Solvation input
| CPCM Dielectric | -0.01343979995745Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.86963411181841 | Eh |
| Nuclear Repulsion | 4746.47262797472467 | Eh |
| Electronic Energy | -6751.32882228658582 | Eh |
| One Electron Energy | -12198.25100712114545 | Eh |
| Two Electron Energy | 5446.92218483455963 | Eh |
| Potential Energy | -4008.57991072496088 | Eh |
| Kinetic Energy | 2003.71027661314247 | Eh |
| Virial Ratio | 2.00057860535638 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2004.86963411 | Eh |
| CPCM Dielectric | -0.0134398 | Eh |
| Nuclear Repulsion | 4746.47262797 | Eh |
| <S^2> | 2.649 | (expected value: 0.75) |
Report data
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