GENERAL INFO

Title: S_38_P_1_38_F_1_P_1_38_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487643
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPS
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 1

Bond distances

Atom1 Atom2 Distance
S1 P3 2.144429
S1 F2 1.603203
S1 H8 1.348499
P3 C6 1.844133
P3 C4 1.843806
C4 H9 1.094128
C4 H10 1.091398
C4 C5 1.524844
C5 H12 1.089186
C5 H11 1.090291
C5 H13 1.088381
C6 H15 1.091812
C6 H14 1.090339
C6 C7 1.531389
C7 H17 1.089046
C7 H16 1.089593
C7 H18 1.088472

Total SCF energy

Value Units
Total Energy -996.75974186 Eh
Nuclear Repulsion 494.40341309 Eh
Electronic Energy -1491.16315495 Eh
One Electron Energy -2341.78901767 Eh
Two Electron Energy 850.62586272 Eh
Potential Energy -1990.52172042 Eh
Kinetic Energy 993.76197856 Eh
Virial Ratio 2.00301658

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.38502 -2.02804 0.35698
y -12.46448 12.68398 0.21950
z -0.53663 0.19458 -0.34205
μ [Debye] 1.37495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -996.75974186 Eh
Dispersion correction -0.00982003 Eh
Final Single Point Energy -996.74587621 Eh
Nuclear Repulsion 494.40341309 Eh

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