GENERAL INFO

Title: Si_21_P_1_21_F_1_P_1_21_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488410
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16FN2Si
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
N1 C2 1.478587
N1 H11 1.011648
N1 Si4 1.643821
C2 H12 1.090041
C2 H13 1.088950
C2 C3 1.514666
C3 H14 1.089024
C3 H15 1.089419
C3 H16 1.090129
Si4 F5 1.573196
Si4 N6 1.640873
N6 C9 1.476628
N6 C7 1.478759
C7 H18 1.090052
C7 C8 1.516318
C7 H17 1.091150
C8 H21 1.089185
C8 H20 1.089965
C8 H19 1.089626
C9 C10 1.516606
C9 H22 1.090859
C9 H23 1.092817
C10 H24 1.090272
C10 H26 1.089240
C10 H25 1.089343

Total SCF energy

Value Units
Total Energy -735.69164588 Eh
Nuclear Repulsion 675.95749175 Eh
Electronic Energy -1411.64913763 Eh
One Electron Energy -2336.39854170 Eh
Two Electron Energy 924.74940407 Eh
Potential Energy -1467.25276520 Eh
Kinetic Energy 731.56111932 Eh
Virial Ratio 2.00564618

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.52840 2.76156 0.23316
y 5.67807 -5.06744 0.61063
z -8.48152 8.05609 -0.42543
μ [Debye] 1.98232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -735.69164588 Eh
Dispersion correction -0.01374264 Eh
Final Single Point Energy -735.66384877 Eh
Nuclear Repulsion 675.95749175 Eh
Zero point vibrational energy 0.23426016 Eh
Total enthalpy -735.4149968 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01953834 Eh
Rotational entropy 0.01464103 Eh
Translational entropy 0.01956574 Eh
Final entropy 0.05374511 Eh
Final Gibbs free energy -735.46874191 Eh

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