GENERAL INFO

Title: C_12_P_1_12_F_1_P_1_12_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486814
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4FN2
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
N1 C2 1.302548
N1 H5 1.011606
N1 H6 1.009578
C2 F3 1.291065
C2 N4 1.302838
N4 H7 1.011733
N4 H8 1.009743

Total SCF energy

Value Units
Total Energy -249.11510595 Eh
Nuclear Repulsion 131.88789429 Eh
Electronic Energy -381.00300024 Eh
One Electron Energy -594.09443473 Eh
Two Electron Energy 213.09143449 Eh
Potential Energy -496.61187118 Eh
Kinetic Energy 247.49676523 Eh
Virial Ratio 2.00653884

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.30371 -0.20456 0.09915
y -3.70150 2.48888 -1.21262
z 2.44892 -1.64686 0.80207
μ [Debye] 3.70405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -249.11510595 Eh
Dispersion correction -0.0023058 Eh
Final Single Point Energy -249.10151158 Eh
Nuclear Repulsion 131.88789429 Eh
Zero point vibrational energy 0.06603232 Eh
Total enthalpy -249.03035317 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00184344 Eh
Rotational entropy 0.011309 Eh
Translational entropy 0.01821811 Eh
Final entropy 0.03137055 Eh
Final Gibbs free energy -249.06172372 Eh

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