GENERAL INFO

Title: fluometuron_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402799
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11F3N2O
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
F1 C14 1.335787
F2 C14 1.340208
F3 C14 1.341684
O4 C12 1.225894
N5 H18 1.007456
N5 C12 1.375334
N5 C7 1.390507
N6 C16 1.448164
N6 C12 1.354679
N6 C15 1.446691
C7 C10 1.400460
C7 C9 1.393634
C8 C11 1.384798
C8 C14 1.497422
C8 C9 1.391653
C9 H17 1.077744
C10 H19 1.083882
C10 C13 1.379896
C11 H20 1.080580
C11 C13 1.388644
C13 H21 1.081725
C15 H24 1.091737
C15 H22 1.084626
C15 H23 1.091777
C16 H27 1.086824
C16 H26 1.092607
C16 H25 1.092931

Solvation input

CPCM Dielectric -0.02641304Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -872.11025825 Eh
Nuclear Repulsion 1124.84099993 Eh
Electronic Energy -1996.95125818 Eh
One Electron Energy -3429.82422935 Eh
Two Electron Energy 1432.87297117 Eh
Potential Energy -1740.87468035 Eh
Kinetic Energy 868.76442210 Eh
Virial Ratio 2.00385126
Dispersion correction -0.009638590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.86103 -31.88870 2.97233
y 8.30709 -5.74846 2.55863
z 1.38080 -0.92387 0.45693
μ [Debye] 10.03611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -872.11025825 Eh
Final Single Point Energy -872.11989684
CPCM Dielectric -0.02641304 Eh
Nuclear Repulsion 1124.84099993 Eh
Dispersion correction -0.009638590 Eh

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