GENERAL INFO

Title: S_5_P_1_5_F_P_1_5_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487719
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2S
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
C1 H13 1.088186
C1 H12 1.085051
C1 H11 1.083379
C1 S2 1.809516
S2 C5 1.804106
S2 F3 1.734311
S2 F4 1.729707
C5 C10 1.389238
C5 C6 1.388654
C6 C7 1.386665
C6 H14 1.078133
C7 H15 1.081666
C7 C8 1.385264
C8 C9 1.386155
C8 H16 1.081848
C9 C10 1.385713
C9 H17 1.081748
C10 H18 1.078620

Total SCF energy

Value Units
Total Energy -867.97226387 Eh
Nuclear Repulsion 645.23173948 Eh
Electronic Energy -1513.20400335 Eh
One Electron Energy -2476.28518827 Eh
Two Electron Energy 963.08118492 Eh
Potential Energy -1734.54477369 Eh
Kinetic Energy 866.57250982 Eh
Virial Ratio 2.00161528
MP2 Energy -868.94189102 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.49462 -4.97054 0.52409
y -6.83769 5.92808 -0.90962
z -0.34226 0.25155 -0.09071
μ [Debye] 2.67831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -867.97226387 Eh
Dispersion correction -0.01420966 Eh
Final Single Point Energy -868.95610068 Eh
Nuclear Repulsion 645.23173948 Eh
MP2 Energy -868.94189102 Eh

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