GENERAL INFO

Title: S_11_R_1_11_R_1_11_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487305
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3S
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.293076
C2 F10 1.293619
C2 F11 1.285634
C2 S3 1.985697
S3 C4 1.636455
C4 C5 1.460165
C4 C9 1.479653
C5 H12 1.080641
C5 C6 1.351156
C6 C7 1.433340
C6 H13 1.082990
C7 H14 1.086672
C7 C8 1.417593
C8 C9 1.353761
C8 H15 1.082853
C9 H16 1.085655

Total SCF energy

Value Units
Total Energy -965.12932938 Eh
Nuclear Repulsion 706.95083192 Eh
Electronic Energy -1672.08016131 Eh
One Electron Energy -2701.95872764 Eh
Two Electron Energy 1029.87856634 Eh
Potential Energy -1928.71259270 Eh
Kinetic Energy 963.58326332 Eh
Virial Ratio 2.00160450
MP2 Energy -966.16785435 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -18.96798 14.37852 -4.58946
y -0.25284 -0.12224 -0.37508
z -0.11398 0.08032 -0.03366
μ [Debye] 11.70469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -965.12932938 Eh
Dispersion correction -0.01281554 Eh
Final Single Point Energy -966.18066989 Eh
Nuclear Repulsion 706.95083192 Eh
MP2 Energy -966.16785435 Eh

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