GENERAL INFO

Title: fludioxonil_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270779
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C12 1.334642
F2 C12 1.334663
O3 C8 1.375213
O3 C12 1.371137
O4 C10 1.375340
O4 C12 1.370555
N5 C15 1.357013
N5 C17 1.341499
N5 H24 1.009242
N6 C18 1.155886
C7 C9 1.460297
C7 C11 1.407877
C7 C8 1.383834
C8 C10 1.375567
C9 C14 1.438970
C9 C15 1.377229
C10 C13 1.369368
C11 C16 1.385409
C11 H19 1.079236
C13 C16 1.395165
C13 H20 1.080679
C14 C18 1.409195
C14 C17 1.378176
C15 H21 1.075183
C16 H22 1.081175
C17 H23 1.076933

Solvation input

CPCM Dielectric -0.02979896Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -920.62465197 Eh
Nuclear Repulsion 1266.13476323 Eh
Electronic Energy -2186.75941520 Eh
One Electron Energy -3772.00744867 Eh
Two Electron Energy 1585.24803347 Eh
Potential Energy -1837.71752679 Eh
Kinetic Energy 917.09287482 Eh
Virial Ratio 2.00385106
Dispersion correction -0.009259862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.35624 -13.47684 -0.12060
y -3.39285 5.72108 2.32823
z 0.02029 -0.01274 0.00755
μ [Debye] 5.92585

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -920.62465197 Eh
CPCM Dielectric -0.02979896 Eh
Nuclear Repulsion 1266.13476323 Eh
Dispersion correction -0.009259862 Eh

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