GENERAL INFO

Title: S_37_P_1_37_F_1_P_1_37_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487632
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2S
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 1

Bond distances

Atom1 Atom2 Distance
F1 S2 1.612971
S2 P3 2.222774
S2 P6 2.153844
P3 C5 1.832112
P3 C4 1.839860
C4 H11 1.089338
C4 H10 1.088796
C4 H9 1.092883
C5 H12 1.089029
C5 H14 1.092799
C5 H13 1.088637
P6 C7 1.832684
P6 C8 1.832593
C7 H16 1.088566
C7 H17 1.091707
C7 H15 1.088170
C8 H18 1.088055
C8 H19 1.091778
C8 H20 1.088528

Total SCF energy

Value Units
Total Energy -1338.63752835 Eh
Nuclear Repulsion 698.95891385 Eh
Electronic Energy -2037.59644220 Eh
One Electron Energy -3222.31375215 Eh
Two Electron Energy 1184.71730995 Eh
Potential Energy -2675.76313206 Eh
Kinetic Energy 1337.12560370 Eh
Virial Ratio 2.00113073
MP2 Energy -1339.40442164 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.31676 1.13183 -0.18492
y 1.02933 -0.71309 0.31625
z -3.58353 3.12005 -0.46347
μ [Debye] 1.50163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1338.63752835 Eh
Dispersion correction -0.01908201 Eh
Final Single Point Energy -1339.42350365 Eh
Nuclear Repulsion 698.95891385 Eh
MP2 Energy -1339.40442164 Eh

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