GENERAL INFO

Title: Se_37_P_1_37_F_1_P_1_37_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488124
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FP2Se
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 Se2 1.730794
Se2 P6 2.343859
Se2 P3 2.297269
P3 C5 1.836118
P3 C4 1.836128
C4 H9 1.091837
C4 H10 1.087927
C4 H11 1.088389
C5 H14 1.092104
C5 H13 1.088378
C5 H12 1.088664
P6 C7 1.835312
P6 C8 1.842351
C7 H17 1.088920
C7 H15 1.089066
C7 H16 1.092852
C8 H19 1.088927
C8 H20 1.092942
C8 H18 1.089224

Total SCF energy

Value Units
Total Energy -3341.54748694 Eh
Nuclear Repulsion 955.59873160 Eh
Electronic Energy -4297.14621854 Eh
One Electron Energy -6525.69518517 Eh
Two Electron Energy 2228.54896663 Eh
Potential Energy -6680.29389626 Eh
Kinetic Energy 3338.74640932 Eh
Virial Ratio 2.00083896
MP2 Energy -3342.48681776 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.13982 -0.23094 -0.09112
y -12.43740 12.00879 -0.42861
z 4.46464 -3.67504 0.78960
μ [Debye] 2.29534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3341.54748694 Eh
Dispersion correction -0.02094697 Eh
Final Single Point Energy -3342.50776473 Eh
Nuclear Repulsion 955.5987316 Eh
MP2 Energy -3342.48681776 Eh

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