GENERAL INFO

Title: /PFPeS/Pathway_AB/TS PathwayAB_TS_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471979
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 F5 1.353757
C1 C3 1.364469
C1 C12 1.522825
F2 C12 1.346972
C3 F6 1.344546
C3 F7 1.341465
S8 O11 1.434214
S8 O9 1.434660
S8 O10 1.442200
C12 C13 1.570346
C12 F20 1.380404
C13 C16 1.563755
C13 F15 1.337631
C13 F14 1.358390
C16 F19 1.337401
C16 F17 1.346263
C16 F18 1.333650

Total SCF energy

Value Units
Total Energy -1905.80675056510563 Eh
Nuclear Repulsion 2199.50805968744726 Eh
Electronic Energy -4105.31481025255289 Eh
One Electron Energy -7057.41826263694475 Eh
Two Electron Energy 2952.10345238439186 Eh
Potential Energy -3809.88067013370255 Eh
Kinetic Energy 1904.07391956859692 Eh
Virial Ratio 2.00091006498156
DLPNO-CCSD(T) CCSD Energy -1910.23329122 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.39250845
T1 diagnostic 0.014293772

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.120410972 -0.491561388 -0.611972360
y 2.525028352 -3.199882005 -0.674853652
z 10.839010258 -12.976417628 -2.137407370
μ [Debye] 5.905755871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.80675057 Eh
Final Single Point Energy -1910.39250845 Eh
Nuclear Repulsion 2199.50805969 Eh
DLPNO-CCSD(T) CCSD Energy -1910.23329122 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.39250845

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