GENERAL INFO

Title: /PFPeS/Pathway_AB/Reactant PathwayAB_Reactant_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471978
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 1.562073
C1 F4 1.350594
C1 F3 1.349666
C1 C2 1.570390
C2 F11 1.343568
C2 F10 1.345403
C2 C6 1.562891
C5 F13 1.344768
C5 F14 1.332885
C5 F12 1.334503
C6 F9 1.345827
C6 F7 1.370816
C6 C8 1.560537
C8 F16 1.360199
C8 S17 1.879854
C8 F15 1.362922
S17 O20 1.449652
S17 O18 1.452329
S17 O19 1.451497

Total SCF energy

Value Units
Total Energy -1905.97901202654475 Eh
Nuclear Repulsion 2274.09366312784687 Eh
Electronic Energy -4180.07267515439162 Eh
One Electron Energy -7204.58279034970383 Eh
Two Electron Energy 3024.51011519531221 Eh
Potential Energy -3810.22702591072766 Eh
Kinetic Energy 1904.24801388418291 Eh
Virial Ratio 2.00090901927151
DLPNO-CCSD(T) CCSD Energy -1910.37828923 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.5294605
T1 diagnostic 0.013043283

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.613350993 14.071003743 4.457652750
y -1.344616232 1.913108119 0.568491887
z -3.196094263 4.332646149 1.136551887
μ [Debye] 11.781885273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.97901203 Eh
Final Single Point Energy -1910.5294605 Eh
Nuclear Repulsion 2274.09366313 Eh
DLPNO-CCSD(T) CCSD Energy -1910.37828923 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.5294605

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