GENERAL INFO

Title: S_38_P_1_38_F_P_1_38_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487646
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PS
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
S1 H9 1.333395
S1 F3 1.732774
S1 F2 1.728323
S1 P4 2.202246
P4 C5 1.852004
P4 C7 1.849831
C5 H10 1.090723
C5 H11 1.087794
C5 C6 1.527075
C6 H12 1.089719
C6 H14 1.091353
C6 H13 1.089687
C7 H16 1.088228
C7 C8 1.520170
C7 H15 1.095134
C8 H19 1.089770
C8 H18 1.090330
C8 H17 1.088833

Total SCF energy

Value Units
Total Energy -1096.69250401 Eh
Nuclear Repulsion 624.64592506 Eh
Electronic Energy -1721.33842906 Eh
One Electron Energy -2757.04058102 Eh
Two Electron Energy 1035.70215196 Eh
Potential Energy -2189.76618063 Eh
Kinetic Energy 1093.07367662 Eh
Virial Ratio 2.00331069

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.85285 -1.69841 0.15443
y -17.69195 16.80614 -0.88582
z -1.67412 1.39474 -0.27937
μ [Debye] 2.39331

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1096.69250401 Eh
Dispersion correction -0.01111698 Eh
Final Single Point Energy -1096.66986086 Eh
Nuclear Repulsion 624.64592506 Eh

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