GENERAL INFO

Title: flurochloridone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358102
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 1.080670
C2 C9 1.387353
C2 C3 1.385891
C3 C5 1.389647
C3 C4 1.497029
C4 F11 1.341360
C4 F12 1.340583
C4 F10 1.334742
C5 C6 1.391578
C5 H14 1.082605
C6 N22 1.400972
C6 C7 1.396927
C7 H8 1.078368
C7 C9 1.383130
C9 H13 1.081558
H15 C16 1.093739
C16 C18 1.523248
C16 C23 1.517969
C16 Cl17 1.773944
C18 C19 1.532624
C18 H26 1.090690
C18 C25 1.513966
C19 N22 1.460380
C19 H20 1.090792
C19 H21 1.091623
N22 C23 1.356239
C23 O24 1.213180
C25 H29 1.087767
C25 H27 1.087205
C25 Cl28 1.796632

Solvation input

CPCM Dielectric -0.03848880Eh

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 -1813.38995164 Eh
Nuclear Repulsion 1754.64091988 Eh
Electronic Energy -3568.03087153 Eh
One Electron Energy -5985.00377659 Eh
Two Electron Energy 2416.97290506 Eh
Potential Energy -3622.01069836 Eh
Kinetic Energy 1808.62074671 Eh
Virial Ratio 2.00263693
Dispersion correction -0.014603643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.61483 8.23230 -0.38253
y -0.33127 -2.19937 -2.53064
z -0.42167 -0.09088 -0.51255
μ [Debye] 6.63461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.38995164 Eh
Final Single Point Energy -1813.40455529
CPCM Dielectric -0.0384888 Eh
Nuclear Repulsion 1754.64091988 Eh
Dispersion correction -0.014603643 Eh

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