GENERAL INFO

Title: /PFPeS/Pathway_IV/TS2 Pathway_IV_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472072
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) HFTyp UHF TightPNO

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.504148
C1 F4 1.350289
C1 C2 1.455097
C2 F10 1.649762
C2 F11 1.359001
C2 C6 1.512903
F3 C8 1.322577
C5 F12 1.334638
C5 F14 1.345832
C5 F13 1.354411
C6 F7 1.355220
C6 F9 1.377721
C6 C8 1.560732
C8 F15 1.352511
C8 F16 1.334725
S17 O18 1.457812
S17 O20 1.457820
S17 O19 1.457915

Total SCF energy

Value Units
Total Energy -1905.82276241143563 Eh
Nuclear Repulsion 2175.89216245437274 Eh
Electronic Energy -4081.71492486580837 Eh
One Electron Energy -7008.20882403132237 Eh
Two Electron Energy 2926.49389916551399 Eh
Potential Energy -3810.06805101259488 Eh
Kinetic Energy 1904.24528860115925 Eh
Virial Ratio 2.00082839843150
DLPNO-CCSD(T) CCSD Energy -1910.20911585
DLPNO-CCSD(T) CCSD(T) Energy -1910.36274244

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.669726522 -4.062669284 -1.392942763
y 7.162367199 -11.350861892 -4.188494693
z 5.237721071 -8.259881587 -3.022160517
μ [Debye] 13.597367710

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.82276241 Eh
Final Single Point Energy -1910.36274244 Eh
Nuclear Repulsion 2175.89216245 Eh
<S^2> 2.123 (expected value: 2)
DLPNO-CCSD(T) CCSD Energy -1910.20911585
DLPNO-CCSD(T) CCSD(T) Energy -1910.36274244

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