GENERAL INFO

Title: /PFPeS/Pathway_V/Reactant Pathway_V_Reactant_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472079
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 C2 1.566199
C1 C5 1.562084
C1 F4 1.348583
C1 F3 1.348563
C2 F10 1.352398
C2 F11 1.350275
C2 C6 1.569980
C5 F13 1.342283
C5 F14 1.336469
C5 F12 1.333813
C6 F7 1.346680
C6 F9 1.353378
C6 C8 1.557756
C8 S17 1.888984
C8 F15 1.364390
C8 F16 1.359269
S17 O19 1.452311
S17 O20 1.450431
S17 O18 1.450764

Total SCF energy

Value Units
Total Energy -1905.97950777368351 Eh
Nuclear Repulsion 2243.48696614370783 Eh
Electronic Energy -4149.46647391739134 Eh
One Electron Energy -7142.67119513893431 Eh
Two Electron Energy 2993.20472122154297 Eh
Potential Energy -3810.22184740408375 Eh
Kinetic Energy 1904.24233963040001 Eh
Virial Ratio 2.00091226211451
DLPNO-CCSD(T) CCSD Energy -1910.37565175
DLPNO-CCSD(T) CCSD(T) Energy -1910.52569375

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.977738411 17.553890853 5.576152441
y 0.756909818 -0.998908853 -0.241999035
z 0.776986030 -1.037774987 -0.260788957
μ [Debye] 14.202272263

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.97950777 Eh
Final Single Point Energy -1910.52569375 Eh
Nuclear Repulsion 2243.48696614 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.37565175
DLPNO-CCSD(T) CCSD(T) Energy -1910.52569375

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