GENERAL INFO

Title: SP_prod1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337869
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H5F3N
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.143687
C1 C7 1.454932
N2 C3 1.431829
C3 H4 1.090947
C3 H6 1.090766
C3 H5 1.090934
C7 H8 1.095078
C7 H9 1.095142
C7 C10 1.543459
C10 F12 1.335705
C10 F13 1.335835
C10 F11 1.323725

Total SCF energy

Value Units
Total Energy -509.50837820430206 Eh
Nuclear Repulsion 386.11852382391584 Eh
Electronic Energy -895.62690736006414 Eh
One Electron Energy -1454.84918040498110 Eh
Two Electron Energy 559.22227304491696 Eh
Potential Energy -1017.03856654512447 Eh
Kinetic Energy 507.53018834082235 Eh
Virial Ratio 2.00389767920987
Dispersion correction -0.002803430 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.5083782 Eh
Final Single Point Energy -509.51118163
Nuclear Repulsion 386.11852382 Eh
Dispersion correction -0.002803430 Eh

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