GENERAL INFO

Title: Se_34_R_1_34_R_1_34_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488096
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSe
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.435349
C1 C2 1.406488
C1 Se14 1.812282
C2 C3 1.368651
C2 H15 1.083513
C3 C4 1.420766
C3 H16 1.081998
C4 C5 1.370600
C4 H17 1.082271
C5 C6 1.394493
C5 H18 1.082714
C6 O7 1.317985
O7 C8 1.318446
C8 C9 1.394469
C8 C13 1.435712
C9 C10 1.370915
C9 H19 1.082682
C10 H20 1.082292
C10 C11 1.420903
C11 H21 1.082026
C11 C12 1.368650
C12 H22 1.083516
C12 C13 1.406599
C13 Se14 1.812333

Total SCF energy

Value Units
Total Energy -2935.88931255 Eh
Nuclear Repulsion 1174.03883053 Eh
Electronic Energy -4109.92814308 Eh
One Electron Energy -6361.45267334 Eh
Two Electron Energy 2251.52453026 Eh
Potential Energy -5866.14560599 Eh
Kinetic Energy 2930.25629343 Eh
Virial Ratio 2.00192236

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.97137 -1.88298 0.08839
y 6.83503 -6.53192 0.30312
z 19.30261 -18.45085 0.85176
μ [Debye] 2.30895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2935.88931255 Eh
Dispersion correction -0.01619995 Eh
Final Single Point Energy -2935.8710583 Eh
Nuclear Repulsion 1174.03883053 Eh

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