GENERAL INFO

Title: flurochloridone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358121
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 1.082093
C2 C9 1.383683
C2 C3 1.389205
C3 C4 1.497975
C3 C5 1.384783
C4 F11 1.336201
C4 F12 1.340955
C4 F10 1.339659
C5 C6 1.395090
C5 H14 1.080321
C6 N22 1.402819
C6 C7 1.394167
C7 C9 1.386079
C7 H8 1.077924
C9 H13 1.081679
H15 C16 1.087394
C16 C18 1.516105
C16 C23 1.519993
C16 Cl17 1.804617
C18 H26 1.094725
C18 C19 1.523889
C18 C25 1.509198
C19 N22 1.458949
C19 H21 1.088728
C19 H20 1.093911
N22 C23 1.360524
C23 O24 1.210648
C25 H29 1.088320
C25 H27 1.087248
C25 Cl28 1.799018

Solvation input

CPCM Dielectric -0.02591460Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.6280

Total SCF energy

Value Units
Total Energy -1813.40058662 Eh
Nuclear Repulsion 1714.51310679 Eh
Electronic Energy -3527.91369341 Eh
One Electron Energy -5903.84804715 Eh
Two Electron Energy 2375.93435374 Eh
Potential Energy -3622.01956281 Eh
Kinetic Energy 1808.61897620 Eh
Virial Ratio 2.00264379
Dispersion correction -0.014075114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.92528 8.99018 -0.93511
y 8.82377 -9.23251 -0.40874
z -7.53842 6.63045 -0.90797
μ [Debye] 3.47205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.40058662 Eh
Final Single Point Energy -1813.41466173
CPCM Dielectric -0.0259146 Eh
Nuclear Repulsion 1714.51310679 Eh
Dispersion correction -0.014075114 Eh

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