GENERAL INFO

Title: Si_15_P_1_15_O_P_1_15_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488332
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OSi
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 H8 1.091996
C1 N2 1.449308
C1 H10 1.092088
C1 H9 1.087647
N2 H11 1.005595
N2 Si3 1.690018
Si3 O7 1.522132
Si3 N4 1.694505
N4 C6 1.448895
N4 C5 1.441263
C5 H13 1.088707
C5 H14 1.094457
C5 H12 1.094858
C6 H16 1.094628
C6 H17 1.087895
C6 H15 1.094286

Total SCF energy

Value Units
Total Energy -593.61653651 Eh
Nuclear Repulsion 393.57204650 Eh
Electronic Energy -987.18858301 Eh
One Electron Energy -1596.80021378 Eh
Two Electron Energy 609.61163077 Eh
Potential Energy -1184.28784413 Eh
Kinetic Energy 590.67130762 Eh
Virial Ratio 2.00498624

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60136 2.19106 -0.41030
y 0.34270 -0.16638 0.17632
z 6.40015 -4.43472 1.96543
μ [Debye] 5.12306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.61653651 Eh
Dispersion correction -0.0081386 Eh
Final Single Point Energy -593.59744317 Eh
Nuclear Repulsion 393.5720465 Eh
Zero point vibrational energy 0.1466853 Eh
Total enthalpy -593.44006453 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0122742 Eh
Rotational entropy 0.01348592 Eh
Translational entropy 0.0191082 Eh
Final entropy 0.04486831 Eh
Final Gibbs free energy -593.48493285 Eh

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