GENERAL INFO

Title: SP_sm0-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337813
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H9FNO2
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 1.272777
C1 H16 1.093171
C1 C9 1.489718
N2 O3 1.515672
O3 H4 1.068971
O3 H5 0.972243
O6 H8 0.964346
O6 H7 0.964407
C9 C12 1.531311
C9 H11 1.091270
C9 H10 1.098784
C12 H14 1.093711
C12 H13 1.094685
C12 F15 1.378600

Total SCF energy

Value Units
Total Energy -424.50900609887032 Eh
Nuclear Repulsion 316.39876061668713 Eh
Electronic Energy -740.90779804032695 Eh
One Electron Energy -1198.42239090827047 Eh
Two Electron Energy 457.51459286794358 Eh
Potential Energy -847.25078512269545 Eh
Kinetic Energy 422.74177902382513 Eh
Virial Ratio 2.00418039371251
Dispersion correction -0.004226470 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -424.5090061 Eh
Final Single Point Energy -424.51323257
Nuclear Repulsion 316.39876062 Eh
Dispersion correction -0.004226470 Eh

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