GENERAL INFO

Title: SP_prod2-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337859
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H7F3N
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 C6 1.455561
C1 N2 1.144138
N2 C3 1.446419
C3 C13 1.525296
C3 H5 1.092683
C3 H4 1.092765
C6 H8 1.094855
C6 H7 1.094733
C6 C9 1.542494
C9 F12 1.336014
C9 F11 1.335861
C9 F10 1.324531
C13 H16 1.091397
C13 H15 1.091364
C13 H14 1.091637

Total SCF energy

Value Units
Total Energy -548.83305257964912 Eh
Nuclear Repulsion 459.84212046040358 Eh
Electronic Energy -1008.67518566797298 Eh
One Electron Energy -1653.14832825268286 Eh
Two Electron Energy 644.47314258470988 Eh
Potential Energy -1095.45665879301623 Eh
Kinetic Energy 546.62360621336722 Eh
Virial Ratio 2.00404198856611
Dispersion correction -0.003768488 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -548.83305258 Eh
Final Single Point Energy -548.83682107
Nuclear Repulsion 459.84212046 Eh
Dispersion correction -0.003768488 Eh

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