GENERAL INFO

Title: S_39_P_1_39_F_P_1_39_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487658
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2P2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 C2 1.528502
C1 H16 1.089854
C1 H14 1.090951
C1 H15 1.090740
C2 H18 1.088457
C2 H17 1.090321
C2 P3 1.844955
P3 S6 2.196672
P3 C4 1.852808
C4 C5 1.521234
C4 H19 1.090148
C4 H20 1.094459
C5 H22 1.090000
C5 H23 1.090539
C5 H21 1.089785
S6 P9 2.199455
S6 F8 1.762323
S6 F7 1.753079
P9 C10 1.851234
P9 C12 1.846819
C10 H25 1.091118
C10 H24 1.088402
C10 C11 1.526683
C11 H27 1.089828
C11 H26 1.090421
C11 H28 1.090725
C12 C13 1.520862
C12 H29 1.096036
C12 H30 1.090219
C13 H32 1.086919
C13 H33 1.089766
C13 H31 1.090698

Total SCF energy

Value Units
Total Energy -1595.18932549 Eh
Nuclear Repulsion 1345.08131463 Eh
Electronic Energy -2940.27064013 Eh
One Electron Energy -4877.73770313 Eh
Two Electron Energy 1937.46706300 Eh
Potential Energy -3184.75626886 Eh
Kinetic Energy 1589.56694336 Eh
Virial Ratio 2.00353705

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.76705 -0.76037 0.00668
y 1.30314 -1.24703 0.05611
z -1.72181 1.47652 -0.24529
μ [Debye] 0.63981

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1595.18932549 Eh
Dispersion correction -0.02222055 Eh
Final Single Point Energy -1595.16285148 Eh
Nuclear Repulsion 1345.08131463 Eh

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