GENERAL INFO

Title: Se_39_R_1_39_R_1_39_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488155
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2Se
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 C2 1.522799
C1 H12 1.088307
C1 H13 1.088496
C1 H14 1.088999
C2 P3 1.797002
C2 H16 1.100016
C2 H15 1.100204
P3 Se6 2.063689
P3 C4 1.801140
C4 H17 1.092825
C4 H18 1.100024
C4 C5 1.535281
C5 H21 1.087887
C5 H20 1.087864
C5 H19 1.089437
P7 C8 1.836624
P7 C10 1.835378
C8 H22 1.092793
C8 H23 1.100521
C8 C9 1.520497
C9 H24 1.088211
C9 H25 1.088923
C9 H26 1.091731
C10 H27 1.090100
C10 H28 1.090631
C10 C11 1.540390
C11 H29 1.088567
C11 H30 1.089237
C11 H31 1.090589

Total SCF energy

Value Units
Total Energy -3397.94158509 Eh
Nuclear Repulsion 1263.14306735 Eh
Electronic Energy -4661.08465244 Eh
One Electron Energy -7185.94628687 Eh
Two Electron Energy 2524.86163444 Eh
Potential Energy -6790.37633709 Eh
Kinetic Energy 3392.43475200 Eh
Virial Ratio 2.00162327

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.55967 -3.74028 -2.18061
y 14.12358 -13.38125 0.74233
z 0.99535 -0.63191 0.36344
μ [Debye] 5.92746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3397.94158509 Eh
Dispersion correction -0.01933758 Eh
Final Single Point Energy -3397.92366151 Eh
Nuclear Repulsion 1263.14306735 Eh
Zero point vibrational energy 0.2743976 Eh
Total enthalpy -3397.63047928 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02799748 Eh
Rotational entropy 0.01540106 Eh
Translational entropy 0.02020893 Eh
Final entropy 0.06360747 Eh
Final Gibbs free energy -3397.69408675 Eh

Report data Creative Commons License
This HTML file Creative Commons License