GENERAL INFO

Title: Si_27_P_1_27_F_1_P_1_27_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488482
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6FN2Si
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 H10 1.012220
N1 H9 1.010932
N1 Si2 1.638525
Si2 N4 1.656455
Si2 F3 1.563442
N4 C5 1.409670
N4 C8 1.411597
C5 H11 1.077693
C5 C6 1.346827
C6 C7 1.433857
C6 H12 1.077710
C7 C8 1.346602
C7 H13 1.077616
C8 H14 1.077545

Total SCF energy

Value Units
Total Energy -653.56689913 Eh
Nuclear Repulsion 435.04036446 Eh
Electronic Energy -1088.60726359 Eh
One Electron Energy -1748.97136531 Eh
Two Electron Energy 660.36410173 Eh
Potential Energy -1303.82254504 Eh
Kinetic Energy 650.25564591 Eh
Virial Ratio 2.00509223

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.15513 5.76399 1.60886
y -3.92139 3.24736 -0.67403
z -4.13478 3.53347 -0.60131
μ [Debye] 4.68982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.56689913 Eh
Dispersion correction -0.0073484 Eh
Final Single Point Energy -653.55467444 Eh
Nuclear Repulsion 435.04036446 Eh
Zero point vibrational energy 0.10613664 Eh
Total enthalpy -653.43963203 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00875517 Eh
Rotational entropy 0.0136046 Eh
Translational entropy 0.01923397 Eh
Final entropy 0.04159374 Eh
Final Gibbs free energy -653.48122577 Eh

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