GENERAL INFO

Title: Teflubenzuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343372
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H6Cl2F4N2O2
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
Cl1 C15 1.709573
Cl2 C16 1.717733
F3 C13 1.324700
F4 C19 1.323874
F5 C20 1.336679
F6 C21 1.334481
O7 C17 1.216005
O8 C18 1.215129
N9 C18 1.349884
N9 C11 1.399841
N9 H26 1.014246
N10 C18 1.397860
N10 H27 1.012738
N10 C17 1.361744
C11 C13 1.388020
C11 C14 1.388383
C12 C21 1.389843
C12 C17 1.490745
C12 C20 1.388597
C13 C15 1.383717
C14 C16 1.383693
C14 H25 1.081763
C15 C19 1.383008
C16 C19 1.382744
C20 C22 1.378607
C21 C23 1.377732
C22 C24 1.386568
C22 H28 1.081456
C23 C24 1.387523
C23 H29 1.081572
C24 H30 1.080905

Solvation input

CPCM Dielectric -0.03615818Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2117.02410355 Eh
Nuclear Repulsion 2261.86715005 Eh
Electronic Energy -4378.89125360 Eh
One Electron Energy -7412.39581127 Eh
Two Electron Energy 3033.50455767 Eh
Potential Energy -4228.37397002 Eh
Kinetic Energy 2111.34986647 Eh
Virial Ratio 2.00268749
Dispersion correction -0.013621894 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.50826 29.09538 -3.41288
y 2.68298 -2.46581 0.21717
z -1.71924 1.12977 -0.58948
μ [Debye] 8.82060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2117.02410355 Eh
Final Single Point Energy -2117.03772544
CPCM Dielectric -0.03615818 Eh
Nuclear Repulsion 2261.86715005 Eh
Dispersion correction -0.013621894 Eh

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