GENERAL INFO

Title: flurochloridone_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358111
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 1.082183
C2 C9 1.382737
C2 C3 1.390894
C3 C5 1.385833
C3 C4 1.497673
C4 F12 1.340863
C4 F10 1.334987
C4 F11 1.341374
C5 H14 1.078297
C5 C6 1.395983
C6 C7 1.392258
C6 N22 1.403667
C7 C9 1.385613
C7 H8 1.081364
C9 H13 1.081207
H15 C16 1.093466
C16 C23 1.519125
C16 Cl17 1.775359
C16 C18 1.525300
C18 C19 1.529487
C18 C25 1.519134
C18 H26 1.088904
C19 H21 1.091813
C19 N22 1.462334
C19 H20 1.088672
N22 C23 1.355940
C23 O24 1.212564
C25 H27 1.088698
C25 H29 1.086396
C25 Cl28 1.799684

Solvation input

CPCM Dielectric -0.03499085Eh

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 -1813.39102525 Eh
Nuclear Repulsion 1717.87231541 Eh
Electronic Energy -3531.26334066 Eh
One Electron Energy -5910.87823321 Eh
Two Electron Energy 2379.61489255 Eh
Potential Energy -3621.99398956 Eh
Kinetic Energy 1808.60296431 Eh
Virial Ratio 2.00264738
Dispersion correction -0.014128278 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.90409 8.70657 -1.19752
y 7.64022 -6.59410 1.04612
z -13.65828 10.77924 -2.87905
μ [Debye] 8.35989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.39102525 Eh
Final Single Point Energy -1813.40515353
CPCM Dielectric -0.03499085 Eh
Nuclear Repulsion 1717.87231541 Eh
Dispersion correction -0.014128278 Eh

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