GENERAL INFO

Title: flurochloridone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358135
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 1.080358
C2 C9 1.386829
C2 C3 1.383471
C3 C5 1.388267
C3 C4 1.498991
C4 F12 1.333615
C4 F11 1.338485
C4 F10 1.338703
C5 C6 1.391519
C5 H14 1.081204
C6 N22 1.402240
C6 C7 1.398122
C7 C9 1.382189
C7 H8 1.076955
C9 H13 1.081505
H15 C16 1.087884
C16 C18 1.516528
C16 C23 1.523805
C16 Cl17 1.795190
C18 H26 1.095700
C18 C19 1.525295
C18 C25 1.510807
C19 N22 1.453493
C19 H20 1.095563
C19 H21 1.089469
N22 C23 1.371702
C23 O24 1.201711
C25 H27 1.087312
C25 Cl28 1.789170
C25 H29 1.088749

Total SCF energy

Value Units
Total Energy -1813.37773011 Eh
Nuclear Repulsion 1718.75409840 Eh
Electronic Energy -3532.13182851 Eh
One Electron Energy -5912.49520628 Eh
Two Electron Energy 2380.36337777 Eh
Potential Energy -3622.04338697 Eh
Kinetic Energy 1808.66565685 Eh
Virial Ratio 2.00260528
Dispersion correction -0.014052706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.63534 8.88707 -0.74828
y 9.42595 -9.46119 -0.03524
z -6.68796 6.14958 -0.53838
μ [Debye] 2.34482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.37773011 Eh
Final Single Point Energy -1813.39178282
Nuclear Repulsion 1718.7540984 Eh
Dispersion correction -0.014052706 Eh

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