GENERAL INFO

Title: Si_23_P_1_23_O_P_1_23_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488440
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2OSi
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 1.005760
N1 H11 1.005238
N1 Si2 1.682941
Si2 N3 1.706195
Si2 O10 1.518593
N3 C4 1.400975
N3 H13 1.009827
C4 C9 1.394297
C4 C5 1.394602
C5 H14 1.083381
C5 C6 1.384551
C6 H15 1.082165
C6 C7 1.387410
C7 H16 1.081356
C7 C8 1.386001
C8 C9 1.386667
C8 H17 1.082181
C9 H18 1.082770

Total SCF energy

Value Units
Total Energy -706.49375265 Eh
Nuclear Repulsion 568.75463371 Eh
Electronic Energy -1275.24838636 Eh
One Electron Energy -2097.17005923 Eh
Two Electron Energy 821.92167288 Eh
Potential Energy -1409.22217783 Eh
Kinetic Energy 702.72842518 Eh
Virial Ratio 2.00535815

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.29697 5.74567 -1.55130
y 3.51982 -2.47113 1.04869
z 0.52247 -0.24199 0.28048
μ [Debye] 4.81262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.49375265 Eh
Dispersion correction -0.01117389 Eh
Final Single Point Energy -706.48032226 Eh
Nuclear Repulsion 568.75463371 Eh
Zero point vibrational energy 0.14281659 Eh
Total enthalpy -706.32704405 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01118404 Eh
Rotational entropy 0.01428481 Eh
Translational entropy 0.01946638 Eh
Final entropy 0.04493522 Eh
Final Gibbs free energy -706.37197928 Eh

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