GENERAL INFO

Title: C_13_P_1_13_F_P_1_13_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486829
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6F2N2
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
N1 H8 1.003743
N1 H7 1.003272
N1 C2 1.394854
C2 F4 1.363740
C2 F3 1.383429
C2 N5 1.405517
N5 H9 1.009613
N5 C6 1.451559
C6 H12 1.094130
C6 H11 1.087002
C6 H10 1.088409

Total SCF energy

Value Units
Total Energy -388.26014606 Eh
Nuclear Repulsion 277.42734120 Eh
Electronic Energy -665.68748726 Eh
One Electron Energy -1085.58280906 Eh
Two Electron Energy 419.89532180 Eh
Potential Energy -774.08283631 Eh
Kinetic Energy 385.82269026 Eh
Virial Ratio 2.00631755

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.46017 3.54856 0.08838
y 5.95240 -5.01964 0.93275
z 1.79812 -0.97878 0.81935
μ [Debye] 3.16366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -388.26014606 Eh
Dispersion correction -0.00439787 Eh
Final Single Point Energy -388.23035638 Eh
Nuclear Repulsion 277.4273412 Eh
Zero point vibrational energy 0.0968497 Eh
Total enthalpy -388.12570657 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00668952 Eh
Rotational entropy 0.01255042 Eh
Translational entropy 0.01881461 Eh
Final entropy 0.03805455 Eh
Final Gibbs free energy -388.16376111 Eh

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