GENERAL INFO

Title: flurochloridone_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358127
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 1.080256
C2 C9 1.387537
C2 C3 1.383301
C3 C4 1.499211
C3 C5 1.388824
C4 F10 1.339166
C4 F11 1.333421
C4 F12 1.338450
C5 C6 1.390726
C5 H14 1.081371
C6 N22 1.401497
C6 C7 1.398303
C7 C9 1.381784
C7 H8 1.077326
C9 H13 1.081466
H15 C16 1.094199
C16 C18 1.525353
C16 C23 1.525371
C16 Cl17 1.766569
C18 C19 1.530086
C18 H26 1.090149
C18 C25 1.521028
C19 N22 1.455135
C19 H20 1.090026
C19 H21 1.095233
N22 C23 1.371237
C23 O24 1.200135
C25 Cl28 1.788126
C25 H29 1.086566
C25 H27 1.089629

Total SCF energy

Value Units
Total Energy -1813.37618458 Eh
Nuclear Repulsion 1720.23684545 Eh
Electronic Energy -3533.61303004 Eh
One Electron Energy -5915.42565358 Eh
Two Electron Energy 2381.81262354 Eh
Potential Energy -3622.03473096 Eh
Kinetic Energy 1808.65854638 Eh
Virial Ratio 2.00260836
Dispersion correction -0.014112452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.46934 7.17197 -0.29737
y 7.34492 -7.57931 -0.23439
z -0.01077 -0.31012 -0.32089
μ [Debye] 1.26155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.37618458 Eh
Final Single Point Energy -1813.39029703
Nuclear Repulsion 1720.23684545 Eh
Dispersion correction -0.014112452 Eh

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