GENERAL INFO

Title: Si_28_R_1_28_R_1_28_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488503
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2Si
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
F1 N2 1.324126
N2 Si4 1.723913
N2 F3 1.333174
N5 C6 1.289615
N5 C9 1.423981
C6 H10 1.086713
C6 C7 1.541892
C7 H11 1.085198
C7 C8 1.353292
C8 C9 1.407432
C8 H12 1.081885
C9 H13 1.088817

Total SCF energy

Value Units
Total Energy -751.20129856 Eh
Nuclear Repulsion 495.02289187 Eh
Electronic Energy -1246.22419043 Eh
One Electron Energy -1991.05002129 Eh
Two Electron Energy 744.82583085 Eh
Potential Energy -1499.06854231 Eh
Kinetic Energy 747.86724375 Eh
Virial Ratio 2.00445808

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.47173 8.99399 -4.47774
y 1.59314 -1.05611 0.53703
z -0.79234 -0.03138 -0.82373
μ [Debye] 11.65272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -751.20129856 Eh
Dispersion correction -0.0069055 Eh
Final Single Point Energy -751.18557523 Eh
Nuclear Repulsion 495.02289187 Eh
Zero point vibrational energy 0.08179882 Eh
Total enthalpy -751.09334649 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01192065 Eh
Rotational entropy 0.01401823 Eh
Translational entropy 0.01940888 Eh
Final entropy 0.04534775 Eh
Final Gibbs free energy -751.13869425 Eh

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