GENERAL INFO

Title: Si_13_P_1_13_O_P_1_13_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488308
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2OSi
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 H6 1.005053
N1 H7 1.004049
N1 Si2 1.689716
Si2 O5 1.520200
Si2 N3 1.688788
N3 H8 1.006508
N3 C4 1.448202
C4 H10 1.087826
C4 H11 1.092023
C4 H9 1.092051

Total SCF energy

Value Units
Total Energy -515.17006048 Eh
Nuclear Repulsion 234.86443933 Eh
Electronic Energy -750.03449981 Eh
One Electron Energy -1176.24176375 Eh
Two Electron Energy 426.20726393 Eh
Potential Energy -1028.07742298 Eh
Kinetic Energy 512.90736250 Eh
Virial Ratio 2.00441151

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.84041 3.93181 0.09140
y -2.18585 0.95163 -1.23422
z -3.91980 2.17251 -1.74730
μ [Debye] 5.44247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -515.17006048 Eh
Dispersion correction -0.00443195 Eh
Final Single Point Energy -515.15978615 Eh
Nuclear Repulsion 234.86443933 Eh
Zero point vibrational energy 0.08789457 Eh
Total enthalpy -515.06387629 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00721738 Eh
Rotational entropy 0.0125431 Eh
Translational entropy 0.01872451 Eh
Final entropy 0.03848499 Eh
Final Gibbs free energy -515.10236128 Eh

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