GENERAL INFO

Title: SP_ts0-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337689
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 C9 1.469427
C1 H16 1.213257
C1 N2 1.201595
O3 H4 0.978174
O3 H5 0.963297
O6 H8 0.964071
O6 H7 0.963488
C9 H11 1.098779
C9 H10 1.091521
C9 C12 1.547277
C12 F15 1.373322
C12 H14 1.091918
C12 H13 1.092366

Total SCF energy

Value Units
Total Energy -424.47289696305552 Eh
Nuclear Repulsion 317.51072432292091 Eh
Electronic Energy -741.98367982327636 Eh
One Electron Energy -1200.67265913761094 Eh
Two Electron Energy 458.68897931433457 Eh
Potential Energy -847.19251546460259 Eh
Kinetic Energy 422.71961850154707 Eh
Virial Ratio 2.00414761554650
Dispersion correction -0.005274025 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -424.47289696 Eh
Final Single Point Energy -424.47817099
Nuclear Repulsion 317.51072432 Eh
Dispersion correction -0.005274025 Eh

Report data Creative Commons License
This HTML file Creative Commons License