GENERAL INFO
| Title: | /PFPS-tetramer-1/PFPS-tetramer-1-opt PFPS_tetramer_1_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5921 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H35F3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.524254 |
| C1 | H72 | 1.096892 |
| C1 | H71 | 1.098823 |
| C1 | H73 | 1.100381 |
| C2 | C14 | 1.546098 |
| C2 | S3 | 1.865872 |
| C2 | C8 | 1.519899 |
| S3 | C4 | 1.804407 |
| C4 | F7 | 1.332796 |
| C4 | F5 | 1.329536 |
| C4 | F6 | 1.336792 |
| C8 | C13 | 1.396268 |
| C8 | C9 | 1.401477 |
| C9 | H39 | 1.092212 |
| C9 | C10 | 1.388606 |
| C10 | H40 | 1.092697 |
| C10 | C11 | 1.396420 |
| C11 | C12 | 1.390488 |
| C11 | H41 | 1.092757 |
| C12 | H42 | 1.092959 |
| C12 | C13 | 1.396233 |
| C13 | H43 | 1.090471 |
| C14 | H44 | 1.102291 |
| C14 | H45 | 1.102728 |
| C14 | C15 | 1.537405 |
| C15 | H46 | 1.101298 |
| C15 | C16 | 1.514404 |
| C15 | C22 | 1.535072 |
| C16 | C17 | 1.400146 |
| C16 | C21 | 1.397122 |
| C17 | C18 | 1.392493 |
| C17 | H47 | 1.093332 |
| C18 | H48 | 1.092682 |
| C18 | C19 | 1.395265 |
| C19 | H49 | 1.092980 |
| C19 | C20 | 1.393812 |
| C20 | H50 | 1.093055 |
| C20 | C21 | 1.393962 |
| C21 | H51 | 1.092319 |
| C22 | C23 | 1.527947 |
| C22 | H53 | 1.104190 |
| C22 | H52 | 1.102249 |
| C23 | H54 | 1.101656 |
| C23 | C30 | 1.533040 |
| C23 | C24 | 1.512487 |
| C24 | C25 | 1.401149 |
| C24 | C29 | 1.399061 |
| C25 | C26 | 1.393839 |
| C25 | H55 | 1.093785 |
| C26 | H56 | 1.093264 |
| C26 | C27 | 1.395410 |
| C27 | H57 | 1.092919 |
| C27 | C28 | 1.394116 |
| C28 | C29 | 1.394706 |
| C28 | H58 | 1.093167 |
| C29 | H59 | 1.093685 |
| C30 | C31 | 1.533900 |
| C30 | H60 | 1.104243 |
| C30 | H61 | 1.103737 |
| C31 | H62 | 1.102976 |
| C31 | C38 | 1.529337 |
| C31 | C32 | 1.513644 |
| C32 | C37 | 1.399018 |
| C32 | C33 | 1.401465 |
| C33 | C34 | 1.393212 |
| C33 | H63 | 1.093664 |
| C34 | C35 | 1.395342 |
| C34 | H64 | 1.093064 |
| C35 | C36 | 1.393397 |
| C35 | H65 | 1.092837 |
| C36 | H66 | 1.093233 |
| C36 | C37 | 1.394913 |
| C37 | H67 | 1.094451 |
| C38 | H68 | 1.100433 |
| C38 | H69 | 1.101677 |
| C38 | H70 | 1.101862 |
Solvation input
| CPCM Dielectric | -0.01001475294517Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2011.17919306029444 | Eh |
| Nuclear Repulsion | 4613.54521099950853 | Eh |
| Electronic Energy | -6624.71438012948965 | Eh |
| One Electron Energy | -11932.61885042388531 | Eh |
| Two Electron Energy | 5307.90447029439565 | Eh |
| Potential Energy | -4005.66838437420847 | Eh |
| Kinetic Energy | 1994.48919131391403 | Eh |
| Virial Ratio | 2.00836805825725 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2011.17919306 | Eh |
| CPCM Dielectric | -0.01001475 | Eh |
| Nuclear Repulsion | 4613.545211 | Eh |
| Zero point vibrational energy | 0.6085687 | Eh |
Report data
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