GENERAL INFO

Title: /PFPeS/Pathway_II/Intermediate Pathway_II_Intermediate_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472051
Program: Orca 6.0.0 - 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 C2 1.443515
C1 F4 1.452116
C1 F3 1.373828
C1 C5 1.555207
C2 F11 1.422151
C2 C6 1.460602
C5 F13 1.351799
C5 F12 1.343525
C5 F14 1.340629
C6 F9 1.361476
C6 C8 1.561339
C6 F7 1.377009
C8 F10 1.339019
C8 F16 1.340180
C8 F15 1.357252
S17 O19 1.425978
S17 O20 1.426459
S17 O18 1.427967

Total SCF energy

Value Units
Total Energy -1905.88972066162842 Eh
Nuclear Repulsion 2129.86529647053521 Eh
Electronic Energy -4035.75501713216363 Eh
One Electron Energy -6918.24142519286397 Eh
Two Electron Energy 2882.48640806070034 Eh
Potential Energy -3810.10202981919792 Eh
Kinetic Energy 1904.21230915756951 Eh
Virial Ratio 2.00088089521110
DLPNO-CCSD(T) CCSD Energy -1910.29342212 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44699348
T1 diagnostic 0.013541815

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 5.318235466 -4.391974863 0.926260603
y -9.401495214 8.147447556 -1.254047659
z -3.515772390 3.276924848 -0.238847542
μ [Debye] 4.008990317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.88972066 Eh
Final Single Point Energy -1910.44699348 Eh
Nuclear Repulsion 2129.86529647 Eh
DLPNO-CCSD(T) CCSD Energy -1910.29342212 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44699348

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