GENERAL INFO

Title: Si_13_P_1_13_F_P_1_13_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488305
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2Si
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 H7 1.004956
N1 H8 1.005079
N1 Si2 1.698052
Si2 N5 1.694235
Si2 F3 1.610930
Si2 F4 1.610784
N5 C6 1.445686
N5 H9 1.006854
C6 H10 1.092124
C6 H11 1.088835
C6 H12 1.093344

Total SCF energy

Value Units
Total Energy -639.55355473 Eh
Nuclear Repulsion 341.77979271 Eh
Electronic Energy -981.33334743 Eh
One Electron Energy -1564.96345649 Eh
Two Electron Energy 583.63010906 Eh
Potential Energy -1275.98240157 Eh
Kinetic Energy 636.42884685 Eh
Virial Ratio 2.00490975

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.57987 -7.18844 0.39143
y 6.61914 -5.93190 0.68724
z 4.86560 -4.18439 0.68120
μ [Debye] 2.65316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -639.55355473 Eh
Dispersion correction -0.00475384 Eh
Final Single Point Energy -639.53691815 Eh
Nuclear Repulsion 341.77979271 Eh
Zero point vibrational energy 0.09053608 Eh
Total enthalpy -639.43738286 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00885441 Eh
Rotational entropy 0.01301899 Eh
Translational entropy 0.0190337 Eh
Final entropy 0.04090711 Eh
Final Gibbs free energy -639.47828998 Eh

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