GENERAL INFO

Title: S_33_P_1_33_F_P_1_33_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487587
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2S
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
F1 S2 1.725991
S2 C11 1.777928
S2 C4 1.778399
S2 F3 1.726085
C4 C9 1.373882
C4 C5 1.392408
C5 C6 1.385445
C5 C10 1.461858
C6 C7 1.388712
C6 H16 1.082387
C7 C8 1.387351
C7 H17 1.081585
C8 C9 1.391047
C8 H18 1.081336
C9 H19 1.081291
C10 C15 1.385338
C10 C11 1.392515
C11 C12 1.373671
C12 C13 1.391032
C12 H20 1.081246
C13 H21 1.081322
C13 C14 1.387479
C14 H22 1.081550
C14 C15 1.388624
C15 H23 1.082375

Total SCF energy

Value Units
Total Energy -1057.96712519 Eh
Nuclear Repulsion 1109.43288551 Eh
Electronic Energy -2167.40001070 Eh
One Electron Energy -3656.64302806 Eh
Two Electron Energy 1489.24301737 Eh
Potential Energy -2114.13039317 Eh
Kinetic Energy 1056.16326798 Eh
Virial Ratio 2.00170793
MP2 Energy -1059.32508444 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36483 0.32578 -0.03904
y -11.01924 9.85772 -1.16152
z -0.87491 0.78177 -0.09314
μ [Debye] 2.96348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1057.96712519 Eh
Dispersion correction -0.02330247 Eh
Final Single Point Energy -1059.34838691 Eh
Nuclear Repulsion 1109.43288551 Eh
MP2 Energy -1059.32508444 Eh

Report data Creative Commons License
This HTML file Creative Commons License