GENERAL INFO

Title: /PFPeS/Pathway_EGF/Intermediate PathwayEGF_Intermediate_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472017
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 1.568943
C1 F4 1.350347
C1 F3 1.350707
C1 C5 1.564695
C2 F10 1.350541
C2 F11 1.354952
C2 C6 1.555022
C5 F13 1.346386
C5 F12 1.334852
C5 F14 1.334080
C6 F9 1.377752
C6 S17 1.947902
C6 C8 1.545566
F7 C8 1.360623
C8 F15 1.333108
C8 F16 1.338557
S17 O20 1.448161
S17 O19 1.448271
S17 O18 1.450362

Total SCF energy

Value Units
Total Energy -1905.98323979488350 Eh
Nuclear Repulsion 2312.05904355079156 Eh
Electronic Energy -4218.04228334567506 Eh
One Electron Energy -7281.04018403981991 Eh
Two Electron Energy 3062.99790069414485 Eh
Potential Energy -3810.21647696365562 Eh
Kinetic Energy 1904.23323716877212 Eh
Virial Ratio 2.00091900644940
DLPNO-CCSD(T) CCSD Energy -1910.38648003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.53854054
T1 diagnostic 0.013080771

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.737279925 11.005071126 3.267791201
y 4.364806982 -6.230042708 -1.865235725
z -3.696162148 5.034943155 1.338781007
μ [Debye] 10.151260945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98323979 Eh
Final Single Point Energy -1910.53854054 Eh
Nuclear Repulsion 2312.05904355 Eh
DLPNO-CCSD(T) CCSD Energy -1910.38648003 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.53854054

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