GENERAL INFO

Title: /PFPeS/Pathway_AB/Product PathwayAB_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471980
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 C2 1.562862
C1 C5 1.556404
C1 F4 1.352589
C1 F3 1.352758
C2 F10 1.350524
C2 F11 1.362420
C2 C6 1.492027
C5 F14 1.334798
C5 F13 1.343716
C5 F12 1.334329
C6 C8 1.330163
C6 F9 1.349080
F7 C8 1.303747
C8 F15 1.302163
F16 S17 1.645611
S17 O20 1.445025
S17 O19 1.454744
S17 O18 1.443691

Total SCF energy

Value Units
Total Energy -1905.96889664407036 Eh
Nuclear Repulsion 2089.51716353770007 Eh
Electronic Energy -3995.48606018177043 Eh
One Electron Energy -6834.48091422012567 Eh
Two Electron Energy 2838.99485403835524 Eh
Potential Energy -3810.19090082537059 Eh
Kinetic Energy 1904.22200418130046 Eh
Virial Ratio 2.00091737857190
DLPNO-CCSD(T) CCSD Energy -1910.35983017 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.50989386
T1 diagnostic 0.012829845

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.384090286 17.151442424 5.767352138
y -4.429272122 7.015526558 2.586254436
z -1.811698633 2.823749834 1.012051201
μ [Debye] 16.270547209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.96889664 Eh
Final Single Point Energy -1910.50989385 Eh
Nuclear Repulsion 2089.51716354 Eh
DLPNO-CCSD(T) CCSD Energy -1910.35983017 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.50989386

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