GENERAL INFO

Title: /PFPeS/Pathway_EF/Reactant PathwayEF_Reactant_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472006
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 1.559953
C1 F4 1.347422
C1 C5 1.564399
C1 F3 1.345215
C2 F10 1.347875
C2 F11 1.362057
C2 C6 1.576495
C5 F13 1.341357
C5 F12 1.336554
C5 F14 1.335027
C6 F9 1.349172
C6 F15 1.349781
C6 C8 1.552128
F7 C8 1.363108
C8 S17 1.889822
C8 F16 1.362972
S17 O20 1.451612
S17 O18 1.450729
S17 O19 1.450232

Total SCF energy

Value Units
Total Energy -1905.97778630309813 Eh
Nuclear Repulsion 2264.06257432962639 Eh
Electronic Energy -4170.04036063272451 Eh
One Electron Energy -7183.95188114935718 Eh
Two Electron Energy 3013.91152051663266 Eh
Potential Energy -3810.22001433139667 Eh
Kinetic Energy 1904.24222802829877 Eh
Virial Ratio 2.00091141675636
DLPNO-CCSD(T) CCSD Energy -1910.37692669 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.52810759
T1 diagnostic 0.013065921

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -10.698335304 15.591861386 4.893526082
y 2.193932810 -3.141503666 -0.947570856
z 4.340166554 -6.363359620 -2.023193066
μ [Debye] 13.673313636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.9777863 Eh
Final Single Point Energy -1910.52810759 Eh
Nuclear Repulsion 2264.06257433 Eh
DLPNO-CCSD(T) CCSD Energy -1910.37692669 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.52810759

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