GENERAL INFO

Title: Si_23_P_1_23_F_P_1_23_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488437
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2Si
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 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.005081
N1 H13 1.005214
N1 Si2 1.691017
Si2 N5 1.711573
Si2 F4 1.608044
Si2 F3 1.604334
N5 C6 1.391212
N5 H14 1.008797
C6 C11 1.395325
C6 C7 1.395594
C7 C8 1.384593
C7 H15 1.082401
C8 C9 1.386943
C8 H16 1.082214
C9 H17 1.081035
C9 C10 1.386286
C10 H18 1.082167
C10 C11 1.383751
C11 H19 1.084331

Total SCF energy

Value Units
Total Energy -830.87816572 Eh
Nuclear Repulsion 707.41942347 Eh
Electronic Energy -1538.29758918 Eh
One Electron Energy -2549.56955580 Eh
Two Electron Energy 1011.27196662 Eh
Potential Energy -1657.14062521 Eh
Kinetic Energy 826.26245949 Eh
Virial Ratio 2.00558625

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.47847 -12.55797 -0.07950
y -0.41975 0.35606 -0.06370
z 6.72958 -5.86440 0.86518
μ [Debye] 2.21429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.87816572 Eh
Dispersion correction -0.01121678 Eh
Final Single Point Energy -830.85776776 Eh
Nuclear Repulsion 707.41942347 Eh
Zero point vibrational energy 0.14491007 Eh
Total enthalpy -830.70102842 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01381239 Eh
Rotational entropy 0.01460287 Eh
Translational entropy 0.01965753 Eh
Final entropy 0.0480728 Eh
Final Gibbs free energy -830.74910122 Eh

Report data Creative Commons License
This HTML file Creative Commons License