GENERAL INFO

Title: C_15_P_1_15_F_P_1_15_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486853
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10F2N2
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 H9 1.087769
C1 H11 1.088566
C1 N2 1.449323
C1 H10 1.094258
N2 H12 1.009852
N2 C3 1.403060
C3 F5 1.376019
C3 F4 1.373088
C3 N6 1.406209
N6 C7 1.450159
N6 C8 1.450658
C7 H13 1.089839
C7 H14 1.085848
C7 H15 1.096859
C8 H17 1.086451
C8 H16 1.096874
C8 H18 1.090191

Total SCF energy

Value Units
Total Energy -466.71524286 Eh
Nuclear Repulsion 451.34332525 Eh
Electronic Energy -918.05856811 Eh
One Electron Energy -1536.72416423 Eh
Two Electron Energy 618.66559612 Eh
Potential Energy -930.29747408 Eh
Kinetic Energy 463.58223121 Eh
Virial Ratio 2.00675827

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.17419 1.35154 0.17735
y -1.75832 1.56414 -0.19418
z 10.21648 -9.65968 0.55680
μ [Debye] 1.56520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.71524286 Eh
Dispersion correction -0.00844795 Eh
Final Single Point Energy -466.67611924 Eh
Nuclear Repulsion 451.34332525 Eh
Zero point vibrational energy 0.15561075 Eh
Total enthalpy -466.51039984 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01086835 Eh
Rotational entropy 0.0133896 Eh
Translational entropy 0.01917743 Eh
Final entropy 0.04343538 Eh
Final Gibbs free energy -466.55383522 Eh

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