GENERAL INFO

Title: Si_15_P_1_15_F_1_P_1_15_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488326
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Si
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
C1 H8 1.086121
C1 H9 1.087371
C1 N2 1.470755
C1 H10 1.087535
N2 H11 1.011027
N2 Si3 1.643139
Si3 F4 1.571012
Si3 N5 1.640327
N5 C6 1.463679
N5 C7 1.467009
C6 H12 1.089019
C6 H14 1.089590
C6 H13 1.089676
C7 H16 1.089731
C7 H15 1.087240
C7 H17 1.089253

Total SCF energy

Value Units
Total Energy -617.98507216 Eh
Nuclear Repulsion 404.82995425 Eh
Electronic Energy -1022.81502640 Eh
One Electron Energy -1641.34318980 Eh
Two Electron Energy 618.52816340 Eh
Potential Energy -1232.85105157 Eh
Kinetic Energy 614.86597941 Eh
Virial Ratio 2.00507280

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.74912 3.65377 -0.09535
y -6.91358 5.89269 -1.02089
z 0.86920 -0.77107 0.09812
μ [Debye] 2.61809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.98507216 Eh
Dispersion correction -0.00777684 Eh
Final Single Point Energy -617.96524061 Eh
Nuclear Repulsion 404.82995425 Eh
Zero point vibrational energy 0.14664208 Eh
Total enthalpy -617.80771288 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01279269 Eh
Rotational entropy 0.013516 Eh
Translational entropy 0.01914368 Eh
Final entropy 0.04545237 Eh
Final Gibbs free energy -617.85316525 Eh

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