GENERAL INFO

Title: Si_32_P_1_32_O_P_1_32_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488560
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OSi
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 1.517524
Si2 N3 1.710244
Si2 N9 1.710673
N3 C8 1.408683
N3 C4 1.404291
C4 H15 1.081027
C4 C5 1.328361
C5 C6 1.497805
C5 H16 1.081767
C6 H17 1.097475
C6 H18 1.095560
C6 C7 1.498108
C7 C8 1.327573
C7 H19 1.081579
C8 H20 1.081429
N9 C10 1.404044
N9 C14 1.408177
C10 H21 1.081227
C10 C11 1.328278
C11 H22 1.081760
C11 C12 1.498062
C12 H24 1.095536
C12 H23 1.097445
C12 C13 1.498243
C13 C14 1.327570
C13 H25 1.081564
C14 H26 1.081546

Total SCF energy

Value Units
Total Energy -860.91768966 Eh
Nuclear Repulsion 953.49768481 Eh
Electronic Energy -1814.41537446 Eh
One Electron Energy -3070.17299482 Eh
Two Electron Energy 1255.75762036 Eh
Potential Energy -1716.79579681 Eh
Kinetic Energy 855.87810715 Eh
Virial Ratio 2.00588820

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.55072 0.45516 -0.09555
y 8.59758 -7.06328 1.53431
z 3.68973 -3.03341 0.65632
μ [Debye] 4.24866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -860.91768966 Eh
Dispersion correction -0.01748719 Eh
Final Single Point Energy -860.89343606 Eh
Nuclear Repulsion 953.49768481 Eh
Zero point vibrational energy 0.21457069 Eh
Total enthalpy -860.66529284 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01703865 Eh
Rotational entropy 0.01522099 Eh
Translational entropy 0.01988309 Eh
Final entropy 0.05214272 Eh
Final Gibbs free energy -860.71743556 Eh

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