GENERAL INFO

Title: /PFPeS/Pathway_EGF/Product PathwayEGF_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472019
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 1.562928
C1 F4 1.352913
C1 C5 1.556400
C1 F3 1.352569
C2 F10 1.349775
C2 F11 1.362947
C2 C6 1.491713
C5 F13 1.343885
C5 F12 1.334082
C5 F14 1.334946
C6 F9 1.350114
C6 C8 1.330450
F7 C8 1.301701
C8 F15 1.302991
F16 S17 1.641602
S17 O19 1.454764
S17 O20 1.446157
S17 O18 1.443662

Total SCF energy

Value Units
Total Energy -1905.96952637074082 Eh
Nuclear Repulsion 2096.98110594775699 Eh
Electronic Energy -4002.95063231849781 Eh
One Electron Energy -6849.54409967665288 Eh
Two Electron Energy 2846.59346735815507 Eh
Potential Energy -3810.19287812966832 Eh
Kinetic Energy 1904.22335175892749 Eh
Virial Ratio 2.00091700094435
DLPNO-CCSD(T) CCSD Energy -1910.36032126 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.51036343
T1 diagnostic 0.012829620

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.529617368 17.263729493 5.734112125
y 1.725403481 -2.343694220 -0.618290739
z -3.355771684 5.646698696 2.290927011
μ [Debye] 15.773627530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.96952637 Eh
Final Single Point Energy -1910.51036343 Eh
Nuclear Repulsion 2096.98110595 Eh
DLPNO-CCSD(T) CCSD Energy -1910.36032126 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.51036343

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