GENERAL INFO

Title: /PFPeS/Pathway_ACB/Intermediate PathwayACB_Intermediate_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471988
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.569991
C1 F3 1.346328
C1 F4 1.338266
C1 C2 1.567039
C2 F11 1.350928
C2 F10 1.372179
C2 C6 1.554552
C5 F13 1.343570
C5 F12 1.336625
C5 F14 1.338062
C6 C8 1.558261
C6 F9 1.378548
C6 S17 1.921600
F7 C8 1.360132
C8 F15 1.335214
C8 F16 1.334512
S17 O18 1.449879
S17 O20 1.448466
S17 O19 1.449044

Total SCF energy

Value Units
Total Energy -1905.98441605026073 Eh
Nuclear Repulsion 2319.48584018680413 Eh
Electronic Energy -4225.47025623706486 Eh
One Electron Energy -7296.45314954138939 Eh
Two Electron Energy 3070.98289330432453 Eh
Potential Energy -3810.22541810621533 Eh
Kinetic Energy 1904.24100205595437 Eh
Virial Ratio 2.00091554272407
DLPNO-CCSD(T) CCSD Energy -1910.387606 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.539622
T1 diagnostic 0.013052737

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.012392566 9.903806974 2.891414408
y 3.709186449 -5.078901629 -1.369715180
z -1.836156425 2.330899728 0.494743304
μ [Debye] 8.228977454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98441605 Eh
Final Single Point Energy -1910.539622 Eh
Nuclear Repulsion 2319.48584019 Eh
DLPNO-CCSD(T) CCSD Energy -1910.387606 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.539622

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