GENERAL INFO

Title: flurochloridone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358118
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 1.081641
C2 C3 1.389358
C2 C9 1.385164
C3 C4 1.498662
C3 C5 1.387226
C4 F11 1.341583
C4 F12 1.337151
C4 F10 1.338588
C5 H14 1.079172
C5 C6 1.393228
C6 C7 1.392842
C6 N22 1.403621
C7 C9 1.385006
C7 H8 1.082263
C9 H13 1.081879
H15 C16 1.087806
C16 C23 1.520692
C16 Cl17 1.804153
C16 C18 1.518116
C18 C25 1.509576
C18 C19 1.525576
C18 H26 1.095176
C19 N22 1.458297
C19 H20 1.094318
C19 H21 1.088444
N22 C23 1.359778
C23 O24 1.210416
C25 H27 1.087118
C25 Cl28 1.798799
C25 H29 1.088437

Solvation input

CPCM Dielectric -0.02760061Eh

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 -1813.40064353 Eh
Nuclear Repulsion 1706.97880865 Eh
Electronic Energy -3520.37945218 Eh
One Electron Energy -5889.10245422 Eh
Two Electron Energy 2368.72300204 Eh
Potential Energy -3622.00328658 Eh
Kinetic Energy 1808.60264305 Eh
Virial Ratio 2.00265288
Dispersion correction -0.014116691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.20280 10.67123 -1.53157
y -8.69305 6.80038 -1.89267
z 1.74580 -2.01841 -0.27262
μ [Debye] 6.22727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.40064353 Eh
Final Single Point Energy -1813.41476022
CPCM Dielectric -0.02760061 Eh
Nuclear Repulsion 1706.97880865 Eh
Dispersion correction -0.014116691 Eh

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