GENERAL INFO

Title: Se_6_R_1_6_R_1_6_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488227
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10Se
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 Se2 1.812415
C1 C9 1.423271
C1 C13 1.430986
Se2 C3 1.813250
C3 C8 1.422996
C3 C4 1.430761
C4 H14 1.084821
C4 C5 1.370074
C5 C6 1.400526
C5 H15 1.081344
C6 H16 1.083230
C6 C7 1.409374
C7 H17 1.081583
C7 C8 1.366963
C8 H18 1.081264
C9 H19 1.081215
C9 C10 1.366885
C10 C11 1.409345
C10 H20 1.081550
C11 C12 1.400562
C11 H21 1.083254
C12 H22 1.081339
C12 C13 1.369828
C13 H23 1.084817

Total SCF energy

Value Units
Total Energy -2861.99024515 Eh
Nuclear Repulsion 1024.90630996 Eh
Electronic Energy -3886.89655511 Eh
One Electron Energy -5965.10752529 Eh
Two Electron Energy 2078.21097018 Eh
Potential Energy -5718.70840034 Eh
Kinetic Energy 2856.71815520 Eh
Virial Ratio 2.00184551

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.49922 -0.47906 0.02016
y 1.08365 -1.00765 0.07600
z 18.83323 -17.60072 1.23251
μ [Debye] 3.13916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2861.99024515 Eh
Dispersion correction -0.01602768 Eh
Final Single Point Energy -2861.97305128 Eh
Nuclear Repulsion 1024.90630996 Eh
Zero point vibrational energy 0.18629915 Eh
Total enthalpy -2861.7748473 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01382007 Eh
Rotational entropy 0.01514632 Eh
Translational entropy 0.02007027 Eh
Final entropy 0.04903665 Eh
Final Gibbs free energy -2861.82388396 Eh

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