GENERAL INFO

Title: Si_20_P_1_20_F_P_1_20_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488401
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Si
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 Si4 1.695180
N1 C2 1.448329
N1 H10 1.007814
C2 H12 1.091482
C2 H11 1.095398
C2 C3 1.520623
C3 H13 1.090501
C3 H15 1.090249
C3 H14 1.091291
Si4 F6 1.611409
Si4 N7 1.696180
Si4 F5 1.611704
N7 H16 1.007962
N7 C8 1.449458
C8 H18 1.091668
C8 H17 1.095541
C8 C9 1.520617
C9 H21 1.090283
C9 H20 1.090844
C9 H19 1.091397

Total SCF energy

Value Units
Total Energy -757.24350592 Eh
Nuclear Repulsion 608.25232920 Eh
Electronic Energy -1365.49583511 Eh
One Electron Energy -2253.02862165 Eh
Two Electron Energy 887.53278654 Eh
Potential Energy -1510.35306908 Eh
Kinetic Energy 753.10956316 Eh
Virial Ratio 2.00548917

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.15522 -0.13549 0.01972
y 21.44018 -20.41456 1.02561
z -6.19016 5.89271 -0.29745
μ [Debye] 2.71479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -757.24350592 Eh
Dispersion correction -0.01075904 Eh
Final Single Point Energy -757.21676618 Eh
Nuclear Repulsion 608.2523292 Eh
Zero point vibrational energy 0.1786779 Eh
Total enthalpy -757.02531892 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01584806 Eh
Rotational entropy 0.01427531 Eh
Translational entropy 0.01948493 Eh
Final entropy 0.0496083 Eh
Final Gibbs free energy -757.07492723 Eh

Report data Creative Commons License
This HTML file Creative Commons License