GENERAL INFO

Title: C_15_P_1_15_F_1_P_1_15_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486850
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10FN2
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 1

Bond distances

Atom1 Atom2 Distance
C1 H8 1.084463
C1 N2 1.465178
C1 H9 1.087488
C1 H10 1.087184
N2 H11 1.007933
N2 C3 1.309608
C3 N5 1.303923
C3 F4 1.298927
N5 C6 1.465603
N5 C7 1.460434
C6 H13 1.083660
C6 H12 1.088085
C6 H14 1.088078
C7 H16 1.085176
C7 H17 1.090744
C7 H15 1.090755

Total SCF energy

Value Units
Total Energy -366.80997779 Eh
Nuclear Repulsion 338.81883381 Eh
Electronic Energy -705.62881160 Eh
One Electron Energy -1159.73444963 Eh
Two Electron Energy 454.10563803 Eh
Potential Energy -731.00805820 Eh
Kinetic Energy 364.19808041 Eh
Virial Ratio 2.00717164

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.16835 2.88875 -0.27960
y 4.95052 -4.02600 0.92453
z -2.13098 1.71359 -0.41739
μ [Debye] 2.67450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.80997779 Eh
Dispersion correction -0.0074253 Eh
Final Single Point Energy -366.78242738 Eh
Nuclear Repulsion 338.81883381 Eh
Zero point vibrational energy 0.15314446 Eh
Total enthalpy -366.61942747 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01087413 Eh
Rotational entropy 0.01314093 Eh
Translational entropy 0.01894218 Eh
Final entropy 0.04295724 Eh
Final Gibbs free energy -366.66238471 Eh

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