GENERAL INFO

Title: Si_27_P_1_27_O_P_1_27_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488488
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2OSi
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 H10 1.005848
N1 H9 1.004791
N1 Si2 1.679038
Si2 N3 1.729012
Si2 O8 1.514945
N3 C4 1.383199
N3 C7 1.381908
C4 C5 1.359362
C4 H11 1.077353
C5 H12 1.077510
C5 C6 1.423709
C6 C7 1.359548
C6 H13 1.077747
C7 H14 1.077376

Total SCF energy

Value Units
Total Energy -629.22413954 Eh
Nuclear Repulsion 423.33870498 Eh
Electronic Energy -1052.56284452 Eh
One Electron Energy -1703.78471990 Eh
Two Electron Energy 651.22187538 Eh
Potential Energy -1255.31480192 Eh
Kinetic Energy 626.09066238 Eh
Virial Ratio 2.00500483

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60365 2.86481 0.26116
y -4.34505 2.68138 -1.66367
z 1.45732 -0.81884 0.63848
μ [Debye] 4.57782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -629.22413954 Eh
Dispersion correction -0.00764325 Eh
Final Single Point Energy -629.21274021 Eh
Nuclear Repulsion 423.33870498 Eh
Zero point vibrational energy 0.10676724 Eh
Total enthalpy -629.09713338 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00856747 Eh
Rotational entropy 0.01356675 Eh
Translational entropy 0.0192007 Eh
Final entropy 0.04133492 Eh
Final Gibbs free energy -629.13846831 Eh

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