GENERAL INFO

Title: Si_16_P_1_16_O_P_1_16_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488344
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
C1 H10 1.094346
C1 H9 1.088126
C1 N2 1.450129
C1 H11 1.094162
N2 Si4 1.695568
N2 C3 1.443070
C3 H13 1.094921
C3 H12 1.087990
C3 H14 1.094857
Si4 N5 1.695050
Si4 O8 1.522386
N5 C6 1.450008
N5 C7 1.443258
C6 H15 1.094317
C6 H16 1.087909
C6 H17 1.094232
C7 H18 1.087913
C7 H19 1.094986
C7 H20 1.095011

Total SCF energy

Value Units
Total Energy -632.83773060 Eh
Nuclear Repulsion 489.28582949 Eh
Electronic Energy -1122.12356009 Eh
One Electron Energy -1839.80284431 Eh
Two Electron Energy 717.67928421 Eh
Potential Energy -1262.38892306 Eh
Kinetic Energy 629.55119245 Eh
Virial Ratio 2.00522045

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.16767 -0.12952 0.03815
y -2.41812 1.88885 -0.52927
z 8.49395 -6.64411 1.84984
μ [Debye] 4.89155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -632.8377306 Eh
Dispersion correction -0.01047203 Eh
Final Single Point Energy -632.81515055 Eh
Nuclear Repulsion 489.28582949 Eh
Zero point vibrational energy 0.17595675 Eh
Total enthalpy -632.62740497 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01403161 Eh
Rotational entropy 0.01379631 Eh
Translational entropy 0.01926701 Eh
Final entropy 0.04709493 Eh
Final Gibbs free energy -632.6744999 Eh

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