GENERAL INFO

Title: SP_ts4-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337623
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO3
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 1.193391
C1 C12 1.494065
C1 C3 1.687111
C3 H4 1.098535
C3 H5 1.092537
C3 C20 1.523971
O6 H7 0.978489
O6 H8 0.961429
O9 H11 0.961823
O9 H10 0.961851
C12 H13 1.100766
C12 H14 1.099805
C12 O15 1.385777
O15 C16 1.430067
C16 H19 1.095435
C16 H18 1.088043
C16 H17 1.095381
C20 H21 1.093318
C20 F23 1.375301
C20 H22 1.092838

Total SCF energy

Value Units
Total Energy -578.33811531390882 Eh
Nuclear Repulsion 556.94339397145370 Eh
Electronic Energy -1135.28148169965971 Eh
One Electron Energy -1883.62186288972180 Eh
Two Electron Energy 748.34038119006198 Eh
Potential Energy -1154.20148899671813 Eh
Kinetic Energy 575.86337368280920 Eh
Virial Ratio 2.00429744579044
Dispersion correction -0.007226877 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.33811531 Eh
Final Single Point Energy -578.34534219
Nuclear Repulsion 556.94339397 Eh
Dispersion correction -0.007226877 Eh

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