GENERAL INFO

Title: Se_34_R_1_34_R_1_34_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488097
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSe
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 C6 1.435350
C1 C2 1.406490
C1 Se14 1.812282
C2 C3 1.368651
C2 H15 1.083513
C3 C4 1.420766
C3 H16 1.081999
C4 C5 1.370599
C4 H17 1.082271
C5 C6 1.394492
C5 H18 1.082715
C6 O7 1.317986
O7 C8 1.318446
C8 C9 1.394469
C8 C13 1.435712
C9 C10 1.370914
C9 H19 1.082682
C10 H20 1.082293
C10 C11 1.420904
C11 H21 1.082026
C11 C12 1.368648
C12 H22 1.083517
C12 C13 1.406600
C13 Se14 1.812333

Total SCF energy

Value Units
Total Energy -2935.92199963 Eh
Nuclear Repulsion 1174.07482064 Eh
Electronic Energy -4109.99682027 Eh
One Electron Energy -6362.84817772 Eh
Two Electron Energy 2252.85135745 Eh
Potential Energy -5868.83911388 Eh
Kinetic Energy 2932.91711426 Eh
Virial Ratio 2.00102454
MP2 Energy -2937.27795617 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.97137 -1.88665 0.08472
y 6.83503 -6.54331 0.29172
z 19.30261 -18.48240 0.82021
μ [Debye] 2.22320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2935.92199963 Eh
Dispersion correction -0.02314245 Eh
Final Single Point Energy -2937.30109862 Eh
Nuclear Repulsion 1174.07482064 Eh
MP2 Energy -2937.27795617 Eh

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