GENERAL INFO

Title: C_28_R_1_28_R_1_28_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487029
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F2N2
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.299206
N2 C4 1.234323
N2 F3 1.298820
C4 N5 1.240208
N5 C9 1.464435
N5 C6 1.455548
C6 H10 1.079989
C6 C7 1.332313
C7 H11 1.082860
C7 C8 1.490469
C8 C9 1.330462
C8 H12 1.082835
C9 H13 1.080007

Total SCF energy

Value Units
Total Energy -499.90565715 Eh
Nuclear Repulsion 422.90932398 Eh
Electronic Energy -922.81498113 Eh
One Electron Energy -1495.97743262 Eh
Two Electron Energy 573.16245149 Eh
Potential Energy -998.70501749 Eh
Kinetic Energy 498.79936034 Eh
Virial Ratio 2.00221792
MP2 Energy -500.76998498 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.53889 11.59919 -1.93970
y -0.06439 0.05587 -0.00852
z -1.11952 0.95760 -0.16192
μ [Debye] 4.94752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -499.90565715 Eh
Dispersion correction -0.0075084 Eh
Final Single Point Energy -500.77749338 Eh
Nuclear Repulsion 422.90932398 Eh
MP2 Energy -500.76998498 Eh

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