GENERAL INFO

Title: flurochloridone_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358112
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 1.081181
C2 C9 1.383815
C2 C3 1.389340
C3 C4 1.497447
C3 C5 1.387193
C4 F10 1.336118
C4 F11 1.341391
C4 F12 1.338079
C5 H14 1.078634
C5 C6 1.394382
C6 C7 1.392307
C6 N22 1.403982
C7 C9 1.384683
C7 H8 1.081604
C9 H13 1.080994
H15 C16 1.093553
C16 C23 1.518443
C16 Cl17 1.776536
C16 C18 1.525382
C18 C19 1.530324
C18 C25 1.519301
C18 H26 1.088881
C19 H21 1.091718
C19 N22 1.461750
C19 H20 1.088763
N22 C23 1.354884
C23 O24 1.212591
C25 H27 1.088916
C25 H29 1.086562
C25 Cl28 1.796671

Solvation input

CPCM Dielectric -0.03529413Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
F 1.7300
Cl 2.3800
N 1.8900
O 1.5200

Total SCF energy

Value Units
Total Energy -1813.39105959 Eh
Nuclear Repulsion 1719.16710675 Eh
Electronic Energy -3532.55816634 Eh
One Electron Energy -5913.48866338 Eh
Two Electron Energy 2380.93049704 Eh
Potential Energy -3622.00758509 Eh
Kinetic Energy 1808.61652550 Eh
Virial Ratio 2.00263988
Dispersion correction -0.014169445 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81942 8.64559 -1.17384
y 8.11170 -7.04579 1.06591
z -13.56820 10.66246 -2.90573
μ [Debye] 8.41383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39105959 Eh
Final Single Point Energy -1813.40522904
CPCM Dielectric -0.03529413 Eh
Nuclear Repulsion 1719.16710675 Eh
Dispersion correction -0.014169445 Eh

Report data Creative Commons License
This HTML file Creative Commons License