GENERAL INFO

Title: /PFPeS/Pathway_ACD/Product PathwayACD_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472000
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 1.558614
C1 F3 1.376820
C1 F4 1.344742
C1 C2 1.508679
C2 F10 1.335772
C2 C6 1.325070
C5 F13 1.345025
C5 F12 1.345122
C5 F14 1.321666
C6 C8 1.511221
C6 F9 1.331839
F7 C8 1.369784
C8 F15 1.332140
C8 F16 1.329215
F11 S17 1.636536
S17 O18 1.450158
S17 O20 1.441559
S17 O19 1.451859

Total SCF energy

Value Units
Total Energy -1905.98324054124259 Eh
Nuclear Repulsion 2203.35130401933293 Eh
Electronic Energy -4109.33454456057552 Eh
One Electron Energy -7064.33643219319219 Eh
Two Electron Energy 2955.00188763261667 Eh
Potential Energy -3810.23184259308528 Eh
Kinetic Energy 1904.24860205184291 Eh
Virial Ratio 2.00091093068811
DLPNO-CCSD(T) CCSD Energy -1910.37910564 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.52992619
T1 diagnostic 0.012759165

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -4.972367158 7.421511546 2.449144388
y -2.812659549 4.494916595 1.682257046
z -4.370770705 6.490665522 2.119894817
μ [Debye] 9.277476012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98324054 Eh
Final Single Point Energy -1910.52992619 Eh
Nuclear Repulsion 2203.35130402 Eh
DLPNO-CCSD(T) CCSD Energy -1910.37910564 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.52992619

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