GENERAL INFO

Title: S_11_P_1_11_O_P_1_11_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487302
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 S2 1.485990
S2 C7 1.791209
S2 C3 1.861938
C3 F6 1.325215
C3 F5 1.329741
C3 F4 1.321326
C7 C12 1.385170
C7 C8 1.386475
C8 H13 1.082871
C8 C9 1.385991
C9 H14 1.081520
C9 C10 1.387934
C10 H15 1.081889
C10 C11 1.387992
C11 C12 1.385794
C11 H16 1.081649
C12 H17 1.081983

Total SCF energy

Value Units
Total Energy -1040.96244019 Eh
Nuclear Repulsion 852.48595876 Eh
Electronic Energy -1893.44839895 Eh
One Electron Energy -3128.86745285 Eh
Two Electron Energy 1235.41905390 Eh
Potential Energy -2080.15882826 Eh
Kinetic Energy 1039.19638806 Eh
Virial Ratio 2.00169944
MP2 Energy -1042.1555914 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.57021 16.10523 -1.46498
y -0.31648 0.25459 -0.06188
z -1.40118 2.36385 0.96267
μ [Debye] 4.45845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1040.96244019 Eh
Dispersion correction -0.01436556 Eh
Final Single Point Energy -1042.16995696 Eh
Nuclear Repulsion 852.48595876 Eh
MP2 Energy -1042.1555914 Eh

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