GENERAL INFO

Title: flurochloridone_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358132
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
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 0

Bond distances

Atom1 Atom2 Distance
H1 C2 1.081636
C2 C9 1.380694
C2 C3 1.390079
C3 C5 1.383311
C3 C4 1.500217
C4 F12 1.339168
C4 F10 1.332433
C4 F11 1.337709
C5 H14 1.077346
C5 C6 1.396992
C6 C7 1.392522
C6 N22 1.402125
C7 C9 1.385732
C7 H8 1.081149
C9 H13 1.081426
H15 C16 1.094111
C16 C23 1.525513
C16 Cl17 1.766841
C16 C18 1.525038
C18 C25 1.520983
C18 H26 1.090085
C18 C19 1.530772
C19 N22 1.454607
C19 H21 1.095178
C19 H20 1.090105
N22 C23 1.371794
C23 O24 1.199907
C25 H27 1.089734
C25 H29 1.086493
C25 Cl28 1.788310

Total SCF energy

Value Units
Total Energy -1813.37563557 Eh
Nuclear Repulsion 1720.21420999 Eh
Electronic Energy -3533.58984557 Eh
One Electron Energy -5915.56989711 Eh
Two Electron Energy 2381.98005155 Eh
Potential Energy -3622.03382418 Eh
Kinetic Energy 1808.65818860 Eh
Virial Ratio 2.00260826
Dispersion correction -0.014075792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81142 8.91176 -0.89967
y 7.41689 -6.64262 0.77427
z -13.61237 11.85098 -1.76139
μ [Debye] 5.39878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.37563557 Eh
Final Single Point Energy -1813.38971137
Nuclear Repulsion 1720.21420999 Eh
Dispersion correction -0.014075792 Eh

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