GENERAL INFO

Title: flurochloridone_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358130
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 1.080454
C2 C9 1.385673
C2 C3 1.386385
C3 C5 1.388188
C3 C4 1.501046
C4 F12 1.335564
C4 F10 1.337757
C4 F11 1.335754
C5 C6 1.390192
C5 H14 1.079848
C6 C7 1.392820
C6 N22 1.407201
C7 C9 1.382680
C7 H8 1.081671
C9 H13 1.081417
H15 C16 1.087828
C16 C23 1.525356
C16 C18 1.517973
C16 Cl17 1.796520
C18 H26 1.095782
C18 C25 1.510526
C18 C19 1.526754
C19 H21 1.087492
C19 H20 1.095204
C19 N22 1.452716
N22 C23 1.369219
C23 O24 1.201163
C25 H27 1.087277
C25 H29 1.088692
C25 Cl28 1.790467

Total SCF energy

Value Units
Total Energy -1813.37510410 Eh
Nuclear Repulsion 1712.93925289 Eh
Electronic Energy -3526.31435699 Eh
One Electron Energy -5901.09163417 Eh
Two Electron Energy 2374.77727718 Eh
Potential Energy -3622.03405028 Eh
Kinetic Energy 1808.65894618 Eh
Virial Ratio 2.00260754
Dispersion correction -0.014200985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.91081 10.85252 -1.05829
y 3.31559 -3.34820 -0.03261
z -12.29425 10.77554 -1.51872
μ [Debye] 4.70579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.3751041 Eh
Final Single Point Energy -1813.38930508
Nuclear Repulsion 1712.93925289 Eh
Dispersion correction -0.014200985 Eh

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