GENERAL INFO

Title: Si_20_P_1_20_O_P_1_20_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488404
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSi
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 H9 1.007707
N1 C2 1.452893
N1 Si4 1.690062
C2 H11 1.089944
C2 C3 1.519919
C2 H10 1.094552
C3 H14 1.089756
C3 H12 1.091838
C3 H13 1.090422
Si4 N5 1.692878
Si4 O8 1.520953
N5 C6 1.449458
N5 H15 1.007378
C6 H16 1.093449
C6 C7 1.521872
C6 H17 1.091910
C7 H18 1.090647
C7 H20 1.091164
C7 H19 1.090039

Total SCF energy

Value Units
Total Energy -632.86047253 Eh
Nuclear Repulsion 467.56697510 Eh
Electronic Energy -1100.42744762 Eh
One Electron Energy -1796.63525674 Eh
Two Electron Energy 696.20780912 Eh
Potential Energy -1262.44720721 Eh
Kinetic Energy 629.58673469 Eh
Virial Ratio 2.00519982

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.29211 0.32790 -0.96421
y 11.22950 -9.42968 1.79982
z 0.88756 -0.44442 0.44314
μ [Debye] 5.31073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.86047253 Eh
Dispersion correction -0.01000332 Eh
Final Single Point Energy -632.83973177 Eh
Nuclear Repulsion 467.5669751 Eh
Zero point vibrational energy 0.17620519 Eh
Total enthalpy -632.65179617 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01412696 Eh
Rotational entropy 0.01406257 Eh
Translational entropy 0.01926701 Eh
Final entropy 0.04745654 Eh
Final Gibbs free energy -632.69925271 Eh

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