GENERAL INFO

Title: Se_33_R_1_33_R_1_33_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488085
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 Se13 1.810848
C1 C6 1.421440
C1 C2 1.416344
C2 H14 1.083736
C2 C3 1.381727
C3 H15 1.081198
C3 C4 1.389941
C4 C5 1.426159
C4 H16 1.083105
C5 C6 1.365954
C5 H17 1.082508
C6 C7 1.467174
C7 C8 1.365925
C7 C12 1.421773
C8 C9 1.425962
C8 H18 1.082441
C9 H19 1.083150
C9 C10 1.390078
C10 H20 1.081228
C10 C11 1.381542
C11 C12 1.416710
C11 H21 1.083718
C12 Se13 1.810737

Total SCF energy

Value Units
Total Energy -2860.83127752 Eh
Nuclear Repulsion 1032.59180656 Eh
Electronic Energy -3893.42308408 Eh
One Electron Energy -5979.75972555 Eh
Two Electron Energy 2086.33664148 Eh
Potential Energy -5718.82114689 Eh
Kinetic Energy 2857.98986936 Eh
Virial Ratio 2.00099420
MP2 Energy -2862.06556678 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.97992 0.92374 -0.05618
y 23.63604 -22.31963 1.31641
z -7.22270 6.81279 -0.40991
μ [Debye] 3.50742

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2860.83127752 Eh
Dispersion correction -0.02260644 Eh
Final Single Point Energy -2862.08817323 Eh
Nuclear Repulsion 1032.59180656 Eh
MP2 Energy -2862.06556678 Eh

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