GENERAL INFO

Title: Si_28_P_1_28_O_P_1_28_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488500
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2OSi
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
F1 N2 1.366144
N2 F3 1.394506
N2 Si4 1.804830
Si4 O10 1.509330
Si4 N5 1.704629
N5 C6 1.390820
N5 C9 1.391791
C6 H11 1.076438
C6 C7 1.354950
C7 C8 1.427885
C7 H12 1.077573
C8 H13 1.077441
C8 C9 1.354646
C9 H14 1.077451

Total SCF energy

Value Units
Total Energy -827.15824635 Eh
Nuclear Repulsion 614.41350324 Eh
Electronic Energy -1441.57174959 Eh
One Electron Energy -2360.90981960 Eh
Two Electron Energy 919.33807001 Eh
Potential Energy -1650.25931493 Eh
Kinetic Energy 823.10106859 Eh
Virial Ratio 2.00492914

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.50279 12.36741 -1.13538
y -2.49185 3.05017 0.55833
z 2.73219 -2.81176 -0.07957
μ [Debye] 3.22232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -827.15824635 Eh
Dispersion correction -0.00767426 Eh
Final Single Point Energy -827.14043739 Eh
Nuclear Repulsion 614.41350324 Eh
Zero point vibrational energy 0.08881908 Eh
Total enthalpy -827.04106302 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01217804 Eh
Rotational entropy 0.01426059 Eh
Translational entropy 0.01955598 Eh
Final entropy 0.04599462 Eh
Final Gibbs free energy -827.08705763 Eh

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