GENERAL INFO

Title: Si_29_P_1_29_O_P_1_29_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488512
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OSi
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
O1 Si2 1.512131
Si2 N3 1.718008
Si2 N8 1.717686
N3 C7 1.387371
N3 C4 1.387267
C4 H13 1.077015
C4 C5 1.357696
C5 C6 1.424994
C5 H14 1.077707
C6 C7 1.357396
C6 H15 1.077539
C7 H16 1.077597
N8 C12 1.387385
N8 C9 1.387844
C9 H17 1.076992
C9 C10 1.357324
C10 C11 1.425351
C10 H18 1.077782
C11 C12 1.357190
C11 H19 1.077492
C12 H20 1.077507

Total SCF energy

Value Units
Total Energy -782.49383053 Eh
Nuclear Repulsion 742.32677640 Eh
Electronic Energy -1524.82060693 Eh
One Electron Energy -2543.83648493 Eh
Two Electron Energy 1019.01587800 Eh
Potential Energy -1560.65734632 Eh
Kinetic Energy 778.16351579 Eh
Virial Ratio 2.00556479

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31110 0.24600 -0.06510
y 5.95554 -4.66451 1.29103
z 0.31496 -0.24149 0.07347
μ [Debye] 3.29100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.49383053 Eh
Dispersion correction -0.01276916 Eh
Final Single Point Energy -782.47685913 Eh
Nuclear Repulsion 742.3267764 Eh
Zero point vibrational energy 0.15515967 Eh
Total enthalpy -782.31051979 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01294145 Eh
Rotational entropy 0.01470499 Eh
Translational entropy 0.0196739 Eh
Final entropy 0.04732034 Eh
Final Gibbs free energy -782.35784012 Eh

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