GENERAL INFO

Title: Si_19_P_1_19_O_P_1_19_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488380
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OSi
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 H7 1.004108
N1 Si2 1.690080
N1 H8 1.004944
Si2 N3 1.689375
Si2 O6 1.520304
N3 H9 1.007585
N3 C4 1.453106
C4 H10 1.094107
C4 H11 1.090030
C4 C5 1.519974
C5 H13 1.090663
C5 H14 1.091535
C5 H12 1.089976

Total SCF energy

Value Units
Total Energy -554.40456784 Eh
Nuclear Repulsion 304.34928496 Eh
Electronic Energy -858.75385280 Eh
One Electron Energy -1366.99488364 Eh
Two Electron Energy 508.24103084 Eh
Potential Energy -1106.20915872 Eh
Kinetic Energy 551.80459088 Eh
Virial Ratio 2.00471177

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.58784 7.45548 -0.13235
y 4.72212 -3.16865 1.55347
z 1.53042 -0.09394 1.43647
μ [Debye] 5.38851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.40456784 Eh
Dispersion correction -0.00619375 Eh
Final Single Point Energy -554.39133238 Eh
Nuclear Repulsion 304.34928496 Eh
Zero point vibrational energy 0.11714626 Eh
Total enthalpy -554.26496977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00932554 Eh
Rotational entropy 0.01313616 Eh
Translational entropy 0.01892931 Eh
Final entropy 0.041391 Eh
Final Gibbs free energy -554.30636077 Eh

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