GENERAL INFO

Title: C_23_P_1_23_F_P_1_23_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486962
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2N2
Calculation type: Geometry optimization
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 -579.58553827 Eh
Nuclear Repulsion 621.58759176 Eh
Electronic Energy -1201.17313003 Eh
One Electron Energy -2027.37877729 Eh
Two Electron Energy 826.20564726 Eh
Potential Energy -1155.24260426 Eh
Kinetic Energy 575.65706599 Eh
Virial Ratio 2.00682433

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.09147 10.37232 0.28085
y -0.77985 0.99396 0.21411
z 5.00326 -4.43669 0.56657
μ [Debye] 1.69696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.58553827 Eh
Dispersion correction -0.01086961 Eh
Final Single Point Energy -579.55194867 Eh
Nuclear Repulsion 621.58759176 Eh

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