GENERAL INFO

Title: SP_ts0-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337688
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H7FNO
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 1.473336
C1 N2 1.205108
C1 H13 1.196588
O3 H5 0.966057
O3 H4 0.966118
C6 H8 1.095543
C6 C9 1.544920
C6 H7 1.094636
C9 H10 1.093636
C9 F12 1.369079
C9 H11 1.092984

Total SCF energy

Value Units
Total Energy -348.00736816555644 Eh
Nuclear Repulsion 229.21349745025719 Eh
Electronic Energy -577.22087196302618 Eh
One Electron Energy -920.32250897237338 Eh
Two Electron Energy 343.10163700934726 Eh
Potential Energy -694.56418179168372 Eh
Kinetic Energy 346.55681362612734 Eh
Virial Ratio 2.00418561829517
Dispersion correction -0.003046686 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -348.00736817 Eh
Final Single Point Energy -348.01041485
Nuclear Repulsion 229.21349745 Eh
Dispersion correction -0.003046686 Eh

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