GENERAL INFO

Title: /PFPeS/Pathway_I/Product Pathway_I_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472042
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) HFTyp UHF 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 1.511445
C1 F3 1.373789
C1 F4 1.342994
C1 C5 1.560001
C2 C6 1.327557
C2 F11 1.336189
C5 F12 1.344344
C5 F14 1.324535
C5 F13 1.344067
C6 C8 1.508735
C6 F9 1.332812
F7 S17 1.636895
C8 F15 1.331353
C8 F16 1.367545
C8 F10 1.331448
S17 O18 1.451384
S17 O20 1.441923
S17 O19 1.450521

Total SCF energy

Value Units
Total Energy -1905.98168800159192 Eh
Nuclear Repulsion 2218.27604316040515 Eh
Electronic Energy -4124.25773116199707 Eh
One Electron Energy -7094.07898585006114 Eh
Two Electron Energy 2969.82125468806407 Eh
Potential Energy -3810.22745841586584 Eh
Kinetic Energy 1904.24577041427392 Eh
Virial Ratio 2.00091160375110
DLPNO-CCSD(T) CCSD Energy -1910.37601778
DLPNO-CCSD(T) CCSD(T) Energy -1910.52598638

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 5.730737902 -8.074986495 -2.344248594
y -4.049872803 6.449366422 2.399493619
z -3.889659399 5.883959176 1.994299777
μ [Debye] 9.919626064

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.981688 Eh
Final Single Point Energy -1910.52598638 Eh
Nuclear Repulsion 2218.27604316 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.37601778
DLPNO-CCSD(T) CCSD(T) Energy -1910.52598638

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