GENERAL INFO

Title: SP_sm4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337758
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H13FNO2
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 1.507824
C1 N2 1.283011
C1 C12 1.472278
N2 O3 1.556237
O3 H5 0.986315
O3 H4 0.973486
C6 H8 1.092544
C6 H7 1.095864
C6 C9 1.531349
C9 F22 1.378866
C9 H11 1.094221
C9 H10 1.093771
C12 C13 1.410385
C12 C14 1.405144
C13 C15 1.376951
C13 H16 1.085420
C14 C17 1.389000
C14 H18 1.086809
C15 C19 1.409181
C15 H20 1.083978
C17 H21 1.082769
C17 C19 1.403214
C19 O23 1.330308
O23 C24 1.426432
C24 H26 1.087732
C24 H27 1.094370
C24 H25 1.094453

Total SCF energy

Value Units
Total Energy -693.65066279102541 Eh
Nuclear Repulsion 885.66101251453824 Eh
Electronic Energy -1579.31169251319625 Eh
One Electron Energy -2687.35272217233796 Eh
Two Electron Energy 1108.04102965914171 Eh
Potential Energy -1384.16639313533324 Eh
Kinetic Energy 690.51573034430783 Eh
Virial Ratio 2.00453998701109
Dispersion correction -0.010424874 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -693.65066279 Eh
Final Single Point Energy -693.66108767
Nuclear Repulsion 885.66101251 Eh
Dispersion correction -0.010424874 Eh

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