GENERAL INFO

Title: Si_14_P_1_14_O_P_1_14_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488320
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
C1 H7 1.087853
C1 H8 1.091928
C1 N2 1.448363
C1 H9 1.092199
N2 Si3 1.690562
N2 H10 1.006589
Si3 O6 1.521419
Si3 N4 1.690710
N4 C5 1.448340
N4 H11 1.006597
C5 H13 1.087820
C5 H14 1.092177
C5 H12 1.092035

Total SCF energy

Value Units
Total Energy -554.39179430 Eh
Nuclear Repulsion 306.87560292 Eh
Electronic Energy -861.26739721 Eh
One Electron Energy -1371.91807334 Eh
Two Electron Energy 510.65067613 Eh
Potential Energy -1106.18112535 Eh
Kinetic Energy 551.78933106 Eh
Virial Ratio 2.00471641

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01562 -0.01145 0.00417
y -1.77575 0.82775 -0.94801
z -3.75848 1.89607 -1.86240
μ [Debye] 5.31186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.3917943 Eh
Dispersion correction -0.00601783 Eh
Final Single Point Energy -554.37659701 Eh
Nuclear Repulsion 306.87560292 Eh
Zero point vibrational energy 0.1175487 Eh
Total enthalpy -554.24961839 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01013261 Eh
Rotational entropy 0.01306326 Eh
Translational entropy 0.01892931 Eh
Final entropy 0.04212518 Eh
Final Gibbs free energy -554.29174357 Eh

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