GENERAL INFO

Title: Si_24_P_1_24_O_P_1_24_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488452
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2OSi
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 H17 1.010695
N1 C2 1.401493
N1 Si8 1.697144
C2 C7 1.393666
C2 C3 1.394527
C3 C4 1.385005
C3 H18 1.082307
C4 H19 1.082061
C4 C5 1.387288
C5 C6 1.385791
C5 H20 1.081295
C6 C7 1.384993
C6 H21 1.082173
C7 H22 1.084454
Si8 O16 1.518754
Si8 N9 1.703790
N9 H23 1.009992
N9 C10 1.404989
C10 C15 1.394033
C10 C11 1.394194
C11 C12 1.386745
C11 H24 1.083082
C12 C13 1.386044
C12 H25 1.082035
C13 C14 1.387436
C13 H26 1.081345
C14 C15 1.384755
C14 H27 1.082041
C15 H28 1.083161

Total SCF energy

Value Units
Total Energy -937.03976672 Eh
Nuclear Repulsion 1092.54416608 Eh
Electronic Energy -2029.58393280 Eh
One Electron Energy -3449.76516132 Eh
Two Electron Energy 1420.18122852 Eh
Potential Energy -1868.46892716 Eh
Kinetic Energy 931.42916044 Eh
Virial Ratio 2.00602365

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.61243 -0.21530 1.39713
y 7.86820 -6.63201 1.23619
z 1.75528 -1.15615 0.59913
μ [Debye] 4.98029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -937.03976672 Eh
Dispersion correction -0.01965509 Eh
Final Single Point Energy -937.01752978 Eh
Nuclear Repulsion 1092.54416608 Eh
Zero point vibrational energy 0.22704237 Eh
Total enthalpy -936.77585538 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01887554 Eh
Rotational entropy 0.01575579 Eh
Translational entropy 0.02004053 Eh
Final entropy 0.05467186 Eh
Final Gibbs free energy -936.83052724 Eh

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