GENERAL INFO

Title: Se_34_R_1_34_R_1_34_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488095
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OSe
Calculation type: Single point Minimum
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 -2935.88932104 Eh
Nuclear Repulsion 1174.07481979 Eh
Electronic Energy -4109.96414083 Eh
One Electron Energy -6361.52429346 Eh
Two Electron Energy 2251.56015263 Eh
Potential Energy -5866.14903921 Eh
Kinetic Energy 2930.25971817 Eh
Virial Ratio 2.00192120

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.97137 -1.88305 0.08832
y 6.83503 -6.53178 0.30325
z 19.30261 -18.45071 0.85190
μ [Debye] 2.30939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2935.88932104 Eh
Dispersion correction -0.01619995 Eh
Final Single Point Energy -2935.87105833 Eh
Nuclear Repulsion 1174.07481979 Eh
Zero point vibrational energy 0.16952259 Eh
Total enthalpy -2935.69033298 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0121135 Eh
Rotational entropy 0.01518375 Eh
Translational entropy 0.02015275 Eh
Final entropy 0.04745 Eh
Final Gibbs free energy -2935.73778298 Eh

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