GENERAL INFO

Title: Si_21_P_1_21_F_P_1_21_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488413
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2Si
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 H12 1.008013
N1 C2 1.450566
N1 Si4 1.698536
C2 H14 1.092557
C2 H13 1.094360
C2 C3 1.521351
C3 H17 1.091199
C3 H15 1.090953
C3 H16 1.090053
Si4 F5 1.614499
Si4 F6 1.613039
Si4 N7 1.698411
N7 C10 1.452996
N7 C8 1.455124
C8 H19 1.091053
C8 H18 1.094587
C8 C9 1.521218
C9 H21 1.089684
C9 H22 1.090896
C9 H20 1.090948
C10 C11 1.522312
C10 H23 1.095472
C10 H24 1.091358
C11 H26 1.090068
C11 H25 1.090564
C11 H27 1.091086

Total SCF energy

Value Units
Total Energy -835.69987222 Eh
Nuclear Repulsion 832.46476273 Eh
Electronic Energy -1668.16463495 Eh
One Electron Energy -2804.99625999 Eh
Two Electron Energy 1136.83162504 Eh
Potential Energy -1666.57763115 Eh
Kinetic Energy 830.87775894 Eh
Virial Ratio 2.00580364

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.64901 5.64394 -0.00506
y 2.02658 -1.63846 0.38812
z -17.12310 16.20701 -0.91609
μ [Debye] 2.52890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -835.69987222 Eh
Dispersion correction -0.01503902 Eh
Final Single Point Energy -835.66663383 Eh
Nuclear Repulsion 832.46476273 Eh
Zero point vibrational energy 0.23696423 Eh
Total enthalpy -835.41420558 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02093335 Eh
Rotational entropy 0.01472418 Eh
Translational entropy 0.01972161 Eh
Final entropy 0.05537914 Eh
Final Gibbs free energy -835.46958473 Eh

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