GENERAL INFO

Title: /PFPeS/Pathway_EGF/TS2 PathwayEGF_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472018
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 1.576043
C1 F4 1.356396
C1 C5 1.555033
C1 F3 1.359502
C2 F10 1.372083
C2 F11 1.388350
C2 C6 1.457095
C5 F13 1.351938
C5 F12 1.338300
C5 F14 1.337751
C6 F9 1.404590
C6 C8 1.429898
F7 C8 1.339791
C8 F16 1.459725
C8 F15 1.381122
S17 O18 1.430755
S17 O20 1.425046
S17 O19 1.425894

Total SCF energy

Value Units
Total Energy -1905.88154627968697 Eh
Nuclear Repulsion 2151.81085611082972 Eh
Electronic Energy -4057.69240239051669 Eh
One Electron Energy -6961.98814103274344 Eh
Two Electron Energy 2904.29573864222675 Eh
Potential Energy -3810.00186103042961 Eh
Kinetic Energy 1904.12031475074264 Eh
Virial Ratio 2.00092495811074
DLPNO-CCSD(T) CCSD Energy -1910.2906069 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44518942
T1 diagnostic 0.013594815

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.145011144 12.134259136 0.989247992
y 4.499606785 -5.158003385 -0.658396600
z -3.826703762 3.443330210 -0.383373552
μ [Debye] 3.173761243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.88154628 Eh
Final Single Point Energy -1910.44518942 Eh
Nuclear Repulsion 2151.81085611 Eh
DLPNO-CCSD(T) CCSD Energy -1910.2906069 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44518942

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