GENERAL INFO

Title: Se_4_R_1_4_R_1_4_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488203
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6Se
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
Se1 H8 1.468757
Se1 C2 1.774570
C2 C7 1.465989
C2 C3 1.458060
C3 H9 1.083966
C3 C4 1.353561
C4 H10 1.082947
C4 C5 1.428518
C5 H11 1.086474
C5 C6 1.422007
C6 C7 1.354965
C6 H12 1.082851
C7 H13 1.085731

Total SCF energy

Value Units
Total Energy -2631.36589807 Eh
Nuclear Repulsion 447.89203744 Eh
Electronic Energy -3079.25793551 Eh
One Electron Energy -4512.81433234 Eh
Two Electron Energy 1433.55639683 Eh
Potential Energy -5259.35991031 Eh
Kinetic Energy 2627.99401224 Eh
Virial Ratio 2.00128306

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -23.23342 21.24708 -1.98634
y 7.33902 -6.39197 0.94705
z 1.04899 -0.93167 0.11731
μ [Debye] 5.60131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2631.36589807 Eh
Dispersion correction -0.0075377 Eh
Final Single Point Energy -2631.35359521 Eh
Nuclear Repulsion 447.89203744 Eh
Zero point vibrational energy 0.10038028 Eh
Total enthalpy -2631.24584894 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0057504 Eh
Rotational entropy 0.01359597 Eh
Translational entropy 0.01951076 Eh
Final entropy 0.03885713 Eh
Final Gibbs free energy -2631.28470608 Eh

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