GENERAL INFO

Title: C_23_P_1_23_F_P_1_23_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486963
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2N2
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.396809
C2 N5 1.407928
C2 F3 1.375083
C2 F4 1.362851
N5 C6 1.398864
N5 H14 1.007998
C6 C11 1.395579
C6 C7 1.393961
C7 C8 1.386452
C7 H15 1.079516
C8 C9 1.385756
C8 H16 1.082344
C9 C10 1.386339
C9 H17 1.081244
C10 C11 1.383066
C10 H18 1.082097
C11 H19 1.084445

Total SCF energy

Value Units
Total Energy -579.37405542 Eh
Nuclear Repulsion 621.55076678 Eh
Electronic Energy -1200.92482220 Eh
One Electron Energy -2027.15149344 Eh
Two Electron Energy 826.22667125 Eh
Potential Energy -1157.39999863 Eh
Kinetic Energy 578.02594321 Eh
Virial Ratio 2.00233227
MP2 Energy -580.43411561 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.09147 10.20280 0.11133
y -0.77985 0.95418 0.17432
z 5.00326 -4.38696 0.61630
μ [Debye] 1.65238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -579.37405542 Eh
Dispersion correction -0.01233478 Eh
Final Single Point Energy -580.44645038 Eh
Nuclear Repulsion 621.55076678 Eh
MP2 Energy -580.43411561 Eh

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