GENERAL INFO

Title: /NTA/CCSDT Compound 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500804
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C5HF10O4S
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 O2 1.470868
S1 O3 1.485859
S1 O4 1.469067
S1 C5 1.916413
C5 C6 1.555637
C5 F10 1.359683
C5 F9 1.357635
C6 O8 1.382445
C6 F15 1.364871
C6 F11 1.350681
C7 C14 1.570143
C7 F12 1.372899
C7 O8 1.391546
C7 C13 1.561758
C13 F16 1.347044
C13 F17 1.329981
C13 F20 1.345305
C14 F18 1.365411
C14 H21 1.091678
C14 F19 1.363590

Total SCF energy

Value Units
Total Energy -1881.98193321886583 Eh
Nuclear Repulsion 2260.06520830439467 Eh
Electronic Energy -4142.04714152326051 Eh
One Electron Energy -7141.62673779966099 Eh
Two Electron Energy 2999.57959627640048 Eh
Potential Energy -3761.83891406979637 Eh
Kinetic Energy 1879.85698085093077 Eh
Virial Ratio 2.00113037980526
DLPNO-CCSD(T) CCSD Energy -1886.37843602 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1886.52702906
T1 diagnostic 0.012385932

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -4.497728272 6.293987783 1.796259510
y -4.347595301 5.247407515 0.899812215
z -6.560032841 9.199993759 2.639960917
μ [Debye] 8.432337345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1881.98193322 Eh
Final Single Point Energy -1886.52702906 Eh
Nuclear Repulsion 2260.0652083 Eh
DLPNO-CCSD(T) CCSD Energy -1886.37843602 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1886.52702906

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