GENERAL INFO

Title: /PFPeS/Pathway_III/Product Pathway_III_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472062
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 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C8 1.586517
C1 F4 1.364642
C1 C2 1.572029
C1 C5 1.542731
C2 C6 1.558602
C2 F10 1.347591
C2 F11 1.339098
F3 S17 1.646506
C5 F13 1.318693
C5 F12 1.325610
C5 F14 1.367112
C6 C8 1.574736
C6 F7 1.347237
C6 F9 1.339543
C8 F15 1.326768
C8 F16 1.330030
S17 O20 1.452199
S17 O19 1.445656
S17 O18 1.444513

Total SCF energy

Value Units
Total Energy -1905.96878774060224 Eh
Nuclear Repulsion 2230.04968385444045 Eh
Electronic Energy -4136.01847159504268 Eh
One Electron Energy -7116.62640389222815 Eh
Two Electron Energy 2980.60793229718547 Eh
Potential Energy -3810.18880716666445 Eh
Kinetic Energy 1904.22001942606244 Eh
Virial Ratio 2.00091836463050
DLPNO-CCSD(T) CCSD Energy -1910.36301352
DLPNO-CCSD(T) CCSD(T) Energy -1910.5120374

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -8.795021502 13.920686643 5.125665141
y -2.583590205 3.329964877 0.746374672
z 0.157318130 -0.332762755 -0.175444625
μ [Debye] 13.173356832

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.96878774 Eh
Final Single Point Energy -1910.5120374 Eh
Nuclear Repulsion 2230.04968385 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.36301352
DLPNO-CCSD(T) CCSD(T) Energy -1910.5120374

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