GENERAL INFO

Title: C_23_P_1_23_F_P_1_23_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486961
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2N2
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 H13 1.008156
N1 H12 1.009720
N1 C2 1.396808
C2 N5 1.407928
C2 F3 1.375083
C2 F4 1.362851
N5 C6 1.398864
N5 H14 1.007998
C6 C11 1.395580
C6 C7 1.393961
C7 C8 1.386452
C7 H15 1.079516
C8 C9 1.385755
C8 H16 1.082344
C9 C10 1.386340
C9 H17 1.081244
C10 C11 1.383065
C10 H18 1.082098
C11 H19 1.084444

Total SCF energy

Value Units
Total Energy -579.58550789 Eh
Nuclear Repulsion 621.55076625 Eh
Electronic Energy -1201.13627415 Eh
One Electron Energy -2027.29901944 Eh
Two Electron Energy 826.16274529 Eh
Potential Energy -1155.24400316 Eh
Kinetic Energy 575.65849527 Eh
Virial Ratio 2.00682177

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.09147 10.37254 0.28107
y -0.77985 0.99400 0.21415
z 5.00326 -4.43666 0.56660
μ [Debye] 1.69730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.58550789 Eh
Dispersion correction -0.01086961 Eh
Final Single Point Energy -579.55194869 Eh
Nuclear Repulsion 621.55076625 Eh
Zero point vibrational energy 0.15213567 Eh
Total enthalpy -579.38962089 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01065313 Eh
Rotational entropy 0.01430789 Eh
Translational entropy 0.01952043 Eh
Final entropy 0.04448145 Eh
Final Gibbs free energy -579.43410234 Eh

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