GENERAL INFO

Title: S_38_P_1_38_F_P_1_38_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487647
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PS
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
S1 H9 1.333396
S1 F3 1.732773
S1 F2 1.728323
S1 P4 2.202246
P4 C5 1.852005
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 1.089686
C7 H16 1.088227
C7 C8 1.520170
C7 H15 1.095133
C8 H19 1.089771
C8 H18 1.090330
C8 H17 1.088834

Total SCF energy

Value Units
Total Energy -1096.84962836 Eh
Nuclear Repulsion 624.78938240 Eh
Electronic Energy -1721.63901076 Eh
One Electron Energy -2757.50074818 Eh
Two Electron Energy 1035.86173742 Eh
Potential Energy -2192.35737237 Eh
Kinetic Energy 1095.50774402 Eh
Virial Ratio 2.00122490
MP2 Energy -1097.68879633 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.85285 -1.68073 0.17212
y -17.69195 16.69378 -0.99817
z -1.67412 1.37054 -0.30358
μ [Debye] 2.68773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1096.84962836 Eh
Dispersion correction -0.01500921 Eh
Final Single Point Energy -1097.70380554 Eh
Nuclear Repulsion 624.7893824 Eh
MP2 Energy -1097.68879633 Eh

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