GENERAL INFO

Title: Si_13_P_1_13_F_1_P_1_13_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488302
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6FN2Si
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 H7 1.011297
N1 H6 1.010208
N1 Si2 1.642990
Si2 N4 1.636887
Si2 F3 1.566286
N4 C5 1.472896
N4 H8 1.012398
C5 H9 1.087085
C5 H11 1.086241
C5 H10 1.087261

Total SCF energy

Value Units
Total Energy -539.53165462 Eh
Nuclear Repulsion 244.85356170 Eh
Electronic Energy -784.38521632 Eh
One Electron Energy -1220.10123338 Eh
Two Electron Energy 435.71601706 Eh
Potential Energy -1076.60474072 Eh
Kinetic Energy 537.07308610 Eh
Virial Ratio 2.00457772

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.39164 4.84871 0.45707
y 4.88703 -3.68351 1.20351
z -1.68140 1.07741 -0.60399
μ [Debye] 3.61450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -539.53165462 Eh
Dispersion correction -0.0041917 Eh
Final Single Point Energy -539.52041562 Eh
Nuclear Repulsion 244.8535617 Eh
Zero point vibrational energy 0.08798686 Eh
Total enthalpy -539.42451166 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00714605 Eh
Rotational entropy 0.01256795 Eh
Translational entropy 0.01877085 Eh
Final entropy 0.03848485 Eh
Final Gibbs free energy -539.46299651 Eh

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