Title: Chlorfenapyr_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343156
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H11BrClF3N2O
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
Br1 C13 1.853381
Cl2 C22 1.728726
F3 C15 1.333887
F4 C15 1.338293
F5 C15 1.334170
O6 C12 1.384442
O6 C18 1.428065
N7 C9 1.354687
N7 C10 1.380427
N7 C12 1.470037
N8 C21 1.154912
C9 C14 1.462663
C9 C11 1.384005
C10 C13 1.367795
C10 C15 1.490312
C11 C13 1.412832
C11 C21 1.408063
C12 H24 1.086621
C12 H25 1.089266
C14 C16 1.394562
C14 C17 1.393616
C16 H26 1.082595
C16 C19 1.384222
C17 C20 1.384528
C17 H27 1.082528
C18 H28 1.095991
C18 H29 1.089552
C18 C23 1.513927
C19 C22 1.386725
C19 H30 1.081326
C20 H31 1.081111
C20 C22 1.385951
C23 H32 1.090732
C23 H33 1.090520
C23 H34 1.090696

Solvation input

CPCM Dielectric -0.03085644Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Br 3.0600
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 -4097.00967586 Eh
Nuclear Repulsion 2613.24413903 Eh
Electronic Energy -6710.25381489 Eh
One Electron Energy -10871.77478426 Eh
Two Electron Energy 4161.52096936 Eh
Potential Energy -8185.59277549 Eh
Kinetic Energy 4088.58309963 Eh
Virial Ratio 2.00206100
Dispersion correction -0.020267720 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 48.99080 -47.48933 1.50148
y 26.15365 -23.76791 2.38574
z -12.04357 11.78427 -0.25930
μ [Debye] 7.19532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4097.00967586 Eh
Final Single Point Energy -4097.02994358
CPCM Dielectric -0.03085644 Eh
Nuclear Repulsion 2613.24413903 Eh
Dispersion correction -0.020267720 Eh

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