GENERAL INFO

Title: Se_37_P_1_37_F_P_1_37_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488127
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2Se
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
F1 Se2 1.857407
Se2 P4 2.315342
Se2 F3 1.857241
Se2 P7 2.315089
P4 C6 1.837370
P4 C5 1.845505
C5 H10 1.091099
C5 H12 1.089650
C5 H11 1.087980
C6 H13 1.092003
C6 H14 1.087752
C6 H15 1.087526
P7 C8 1.837261
P7 C9 1.845109
C8 H16 1.087652
C8 H18 1.091973
C8 H17 1.087557
C9 H21 1.091168
C9 H20 1.089676
C9 H19 1.087907

Total SCF energy

Value Units
Total Energy -3441.47112529 Eh
Nuclear Repulsion 1146.01008521 Eh
Electronic Energy -4587.48121050 Eh
One Electron Energy -7065.89411524 Eh
Two Electron Energy 2478.41290474 Eh
Potential Energy -6880.05941503 Eh
Kinetic Energy 3438.58828974 Eh
Virial Ratio 2.00083838
MP2 Energy -3442.56709064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.29772 0.28684 -0.01087
y 11.42661 -11.02400 0.40261
z -0.10854 0.10237 -0.00616
μ [Debye] 1.02385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3441.47112529 Eh
Dispersion correction -0.02215291 Eh
Final Single Point Energy -3442.58924355 Eh
Nuclear Repulsion 1146.01008521 Eh
MP2 Energy -3442.56709064 Eh

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