GENERAL INFO

Title: Si_31_P_1_31_F_1_P_1_31_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488542
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2Si
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
F1 N2 1.366219
N2 F3 1.368534
N2 Si4 1.766498
Si4 N6 1.642953
Si4 F5 1.564080
N6 C7 1.430277
N6 C11 1.429345
C7 H12 1.080263
C7 C8 1.324228
C8 C9 1.487791
C8 H13 1.081614
C9 C10 1.486764
C9 H15 1.095834
C9 H14 1.094910
C10 H16 1.081673
C10 C11 1.324755
C11 H17 1.080468

Total SCF energy

Value Units
Total Energy -890.69418934 Eh
Nuclear Repulsion 722.18773437 Eh
Electronic Energy -1612.88192371 Eh
One Electron Energy -2646.83847238 Eh
Two Electron Energy 1033.95654867 Eh
Potential Energy -1776.83258593 Eh
Kinetic Energy 886.13839659 Eh
Virial Ratio 2.00514118

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.24168 20.72329 -1.51839
y -2.74681 2.94191 0.19511
z 1.75146 -1.57235 0.17911
μ [Debye] 3.91772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.69418934 Eh
Dispersion correction -0.00954347 Eh
Final Single Point Energy -890.67207994 Eh
Nuclear Repulsion 722.18773437 Eh
Zero point vibrational energy 0.11768429 Eh
Total enthalpy -890.54235685 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01551561 Eh
Rotational entropy 0.01463134 Eh
Translational entropy 0.01969738 Eh
Final entropy 0.04984432 Eh
Final Gibbs free energy -890.59220117 Eh

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