GENERAL INFO

Title: Si_14_R_1_14_R_1_14_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488323
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2Si
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 H8 1.087602
C1 H7 1.085877
C1 N2 1.510884
C1 H6 1.087337
N2 Si3 1.609495
N2 H9 1.026244
Si3 N4 1.609466
N4 C5 1.511122
N4 H10 1.026149
C5 H13 1.085907
C5 H12 1.087465
C5 H11 1.087272

Total SCF energy

Value Units
Total Energy -478.46848445 Eh
Nuclear Repulsion 221.70337752 Eh
Electronic Energy -700.17186197 Eh
One Electron Energy -1076.26740490 Eh
Two Electron Energy 376.09554293 Eh
Potential Energy -954.88662128 Eh
Kinetic Energy 476.41813683 Eh
Virial Ratio 2.00430367

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.24931 -0.29860 -0.04929
y 2.36118 -2.80993 -0.44876
z 1.06399 -1.26953 -0.20554
μ [Debye] 1.26084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -478.46848445 Eh
Dispersion correction -0.00503464 Eh
Final Single Point Energy -478.45546895 Eh
Nuclear Repulsion 221.70337752 Eh
Zero point vibrational energy 0.11190084 Eh
Total enthalpy -478.33497811 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0087741 Eh
Rotational entropy 0.01256827 Eh
Translational entropy 0.01869319 Eh
Final entropy 0.04003556 Eh
Final Gibbs free energy -478.37501366 Eh

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