GENERAL INFO

Title: Si_16_P_1_16_F_1_P_1_16_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488338
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.462692
C1 H10 1.088107
C1 H9 1.089799
C1 H11 1.090025
N2 C3 1.467502
N2 Si4 1.643423
C3 H12 1.087675
C3 H13 1.089961
C3 H14 1.089244
Si4 F5 1.573719
Si4 N6 1.643615
N6 C7 1.467857
N6 C8 1.464144
C7 H16 1.087024
C7 H17 1.089844
C7 H15 1.089599
C8 H20 1.089773
C8 H19 1.089937
C8 H18 1.087543

Total SCF energy

Value Units
Total Energy -657.21016257 Eh
Nuclear Repulsion 500.47102306 Eh
Electronic Energy -1157.68118562 Eh
One Electron Energy -1883.28487302 Eh
Two Electron Energy 725.60368739 Eh
Potential Energy -1310.96761481 Eh
Kinetic Energy 653.75745224 Eh
Virial Ratio 2.00528133

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38188 0.32223 -0.05965
y 7.48256 -6.86766 0.61490
z -6.85972 6.29249 -0.56722
μ [Debye] 2.13179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -657.21016257 Eh
Dispersion correction -0.01000398 Eh
Final Single Point Energy -657.18681996 Eh
Nuclear Repulsion 500.47102306 Eh
Zero point vibrational energy 0.17600096 Eh
Total enthalpy -656.99878273 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01457007 Eh
Rotational entropy 0.01384243 Eh
Translational entropy 0.01929877 Eh
Final entropy 0.04771127 Eh
Final Gibbs free energy -657.04649399 Eh

Report data Creative Commons License
This HTML file Creative Commons License