GENERAL INFO

Title: SP_sm1-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337792
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H9FNO
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 1.274557
C1 C6 1.509337
C1 C10 1.497170
N2 O3 1.625347
O3 H5 0.975223
O3 H4 0.975237
C6 H7 1.093558
C6 H9 1.090259
C6 H8 1.094053
C10 H12 1.089567
C10 H11 1.097747
C10 C13 1.535129
C13 H15 1.094503
C13 H14 1.093165
C13 F16 1.376448

Total SCF energy

Value Units
Total Energy -387.35692538781694 Eh
Nuclear Repulsion 315.18632509840006 Eh
Electronic Energy -702.54325671675508 Eh
One Electron Energy -1142.99537798100596 Eh
Two Electron Energy 440.45212126425088 Eh
Potential Energy -773.02222816224025 Eh
Kinetic Energy 385.66530277442331 Eh
Virial Ratio 2.00438624527855
Dispersion correction -0.004354526 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -387.35692539 Eh
Final Single Point Energy -387.36127991
Nuclear Repulsion 315.1863251 Eh
Dispersion correction -0.004354526 Eh

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