GENERAL INFO

Title: fluometuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402797
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 1.335689
F2 C14 1.341705
F3 C14 1.339662
O4 C12 1.229125
N5 C12 1.373806
N5 H18 1.007419
N5 C7 1.390792
N6 C15 1.447976
N6 C12 1.353435
N6 C16 1.450780
C7 C10 1.395325
C7 C9 1.399873
C8 C11 1.391187
C8 C14 1.495831
C8 C9 1.382322
C9 H17 1.083059
C10 H19 1.076233
C10 C13 1.388274
C11 H20 1.081656
C11 C13 1.382551
C13 H21 1.081628
C15 H22 1.091051
C15 H23 1.084273
C15 H24 1.090851
C16 H27 1.086181
C16 H26 1.091983
C16 H25 1.091974

Solvation input

CPCM Dielectric -0.03026535Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -872.10334423 Eh
Nuclear Repulsion 1113.44665393 Eh
Electronic Energy -1985.54999816 Eh
One Electron Energy -3406.45827404 Eh
Two Electron Energy 1420.90827589 Eh
Potential Energy -1740.86397915 Eh
Kinetic Energy 868.76063491 Eh
Virial Ratio 2.00384768
Dispersion correction -0.009592846 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.53265 -33.05386 1.47879
y -0.04678 -1.90246 -1.94924
z 0.51924 -0.21577 0.30347
μ [Debye] 6.26668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -872.10334423 Eh
Final Single Point Energy -872.11293708
CPCM Dielectric -0.03026535 Eh
Nuclear Repulsion 1113.44665393 Eh
Dispersion correction -0.009592846 Eh

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