GENERAL INFO
| Title: | /PFPS-tetramer-1/PFPS-tetramer-1-sp PFPS_tetramer_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5920 |
| 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 | H72 | 1.099407 |
| C1 | H71 | 1.096199 |
| C1 | H73 | 1.099362 |
| C1 | C2 | 1.523202 |
| C2 | C8 | 1.520908 |
| C2 | S3 | 1.872512 |
| C2 | C14 | 1.545570 |
| S3 | C4 | 1.807934 |
| C4 | F7 | 1.331144 |
| C4 | F6 | 1.333277 |
| C4 | F5 | 1.333841 |
| C8 | C9 | 1.401816 |
| C8 | C13 | 1.396293 |
| C9 | C10 | 1.388853 |
| C9 | H39 | 1.092717 |
| C10 | H40 | 1.092930 |
| C10 | C11 | 1.396038 |
| C11 | H41 | 1.092776 |
| C11 | C12 | 1.391241 |
| C12 | C13 | 1.395638 |
| C12 | H42 | 1.092785 |
| C13 | H43 | 1.090225 |
| C14 | C15 | 1.533539 |
| C14 | H45 | 1.104710 |
| C14 | H44 | 1.101077 |
| C15 | C16 | 1.513032 |
| C15 | H46 | 1.101271 |
| C15 | C22 | 1.534232 |
| C16 | C17 | 1.397912 |
| C16 | C21 | 1.399528 |
| C17 | H47 | 1.093685 |
| C17 | C18 | 1.394992 |
| C18 | H48 | 1.093186 |
| C18 | C19 | 1.393161 |
| C19 | H49 | 1.092904 |
| C19 | C20 | 1.395606 |
| C20 | C21 | 1.391656 |
| C20 | H50 | 1.092413 |
| C21 | H51 | 1.092378 |
| C22 | C23 | 1.528408 |
| C22 | H53 | 1.104259 |
| C22 | H52 | 1.102246 |
| C23 | C30 | 1.533474 |
| C23 | C24 | 1.512431 |
| C23 | H54 | 1.101837 |
| C24 | C25 | 1.401067 |
| C24 | C29 | 1.399291 |
| C25 | H55 | 1.093717 |
| C25 | C26 | 1.393774 |
| C26 | C27 | 1.395309 |
| C26 | H56 | 1.093213 |
| C27 | C28 | 1.394171 |
| C27 | H57 | 1.092936 |
| C28 | H58 | 1.093204 |
| C28 | C29 | 1.394722 |
| C29 | H59 | 1.093712 |
| C30 | H61 | 1.103777 |
| C30 | H60 | 1.104270 |
| C30 | C31 | 1.533733 |
| C31 | C38 | 1.529425 |
| C31 | C32 | 1.513572 |
| C31 | H62 | 1.102929 |
| C32 | C33 | 1.399052 |
| C32 | C37 | 1.401366 |
| C33 | C34 | 1.394789 |
| C33 | H63 | 1.094469 |
| C34 | H64 | 1.093223 |
| C34 | C35 | 1.393280 |
| C35 | H65 | 1.092851 |
| C35 | C36 | 1.395304 |
| C36 | H66 | 1.093094 |
| C36 | C37 | 1.393277 |
| C37 | H67 | 1.093785 |
| C38 | H68 | 1.100348 |
| C38 | H70 | 1.101860 |
| C38 | H69 | 1.101645 |
Solvation input
| CPCM Dielectric | -0.01345501163582Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2004.33366497949373 | Eh |
| Nuclear Repulsion | 4609.77693435227411 | Eh |
| Electronic Energy | -6614.09714432013243 | Eh |
| One Electron Energy | -11923.89688161638878 | Eh |
| Two Electron Energy | 5309.79973729625635 | Eh |
| Potential Energy | -4006.86075253961189 | Eh |
| Kinetic Energy | 2002.52708756011793 | Eh |
| Virial Ratio | 2.00090214880518 | |
| DLPNO-CCSD(T1) CCSD Energy | -2010.84118112 | Eh |
| T1 diagnostic | 0.009850798 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2004.33366498 | Eh |
| CPCM Dielectric | -0.01345501 | Eh |
| Nuclear Repulsion | 4609.77693435 | Eh |
| DLPNO-CCSD(T1) CCSD Energy | -2010.84118112 | Eh |
Report data
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