GENERAL INFO

Title: flurochloridone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358107
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 1.080479
C2 C9 1.386867
C2 C3 1.384666
C3 C5 1.389516
C3 C4 1.497027
C4 F10 1.335234
C4 F12 1.340514
C4 F11 1.340400
C5 C6 1.392187
C5 H14 1.081508
C6 C7 1.397786
C6 N22 1.403924
C7 C9 1.383105
C7 H8 1.076934
C9 H13 1.081181
H15 C16 1.086933
C16 C18 1.513959
C16 Cl17 1.802344
C16 C23 1.519023
C18 C19 1.524709
C18 H26 1.094347
C18 C25 1.506893
C19 H21 1.088341
C19 H20 1.093529
C19 N22 1.460313
N22 C23 1.359764
C23 O24 1.213281
C25 H29 1.086941
C25 H27 1.087600
C25 Cl28 1.796631

Solvation input

CPCM Dielectric -0.03317528Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.5200

Total SCF energy

Value Units
Total Energy -1813.39205265 Eh
Nuclear Repulsion 1710.84804465 Eh
Electronic Energy -3524.24009730 Eh
One Electron Energy -5896.46098819 Eh
Two Electron Energy 2372.22089089 Eh
Potential Energy -3622.01768642 Eh
Kinetic Energy 1808.62563377 Eh
Virial Ratio 2.00263538
Dispersion correction -0.013914041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82885 5.29601 0.46716
y 4.22392 -5.76254 -1.53861
z -7.50429 6.59634 -0.90795
μ [Debye] 4.69370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39205265 Eh
Final Single Point Energy -1813.40596669
CPCM Dielectric -0.03317528 Eh
Nuclear Repulsion 1710.84804465 Eh
Dispersion correction -0.013914041 Eh

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