GENERAL INFO

Title: Se_15_P_1_15_F_P_1_15_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487837
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2Se
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 N2 1.448003
C1 H11 1.089926
C1 H10 1.092022
C1 H9 1.086133
N2 H12 1.009807
N2 Se3 1.804006
Se3 F5 1.831553
Se3 F4 1.819624
Se3 N6 1.821533
N6 C8 1.447907
N6 C7 1.450756
C7 H15 1.091471
C7 H14 1.087960
C7 H13 1.096666
C8 H18 1.086748
C8 H16 1.094493
C8 H17 1.091601

Total SCF energy

Value Units
Total Energy -2829.07896578 Eh
Nuclear Repulsion 804.87613782 Eh
Electronic Energy -3633.95510360 Eh
One Electron Energy -5534.64042263 Eh
Two Electron Energy 1900.68531903 Eh
Potential Energy -5653.45316395 Eh
Kinetic Energy 2824.37419817 Eh
Virial Ratio 2.00166577

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.01736 7.01957 0.00222
y 2.71979 -2.52130 0.19849
z 14.96818 -14.59852 0.36966
μ [Debye] 1.06650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2829.07896578 Eh
Dispersion correction -0.00924293 Eh
Final Single Point Energy -2829.03819158 Eh
Nuclear Repulsion 804.87613782 Eh
Zero point vibrational energy 0.14730145 Eh
Total enthalpy -2828.87914671 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01352943 Eh
Rotational entropy 0.01383723 Eh
Translational entropy 0.01978833 Eh
Final entropy 0.04715499 Eh
Final Gibbs free energy -2828.9263017 Eh

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