GENERAL INFO

Title: Profenofos_CONF709_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395174
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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 C18 1.883806
Cl2 C13 1.721525
S3 P4 2.055249
S3 C8 1.831720
P4 O5 1.634963
P4 O7 1.479575
P4 O6 1.578955
O5 C11 1.367453
O6 C12 1.454459
C8 H20 1.088957
C8 C9 1.516762
C8 H19 1.091811
C9 H22 1.090715
C9 C10 1.522344
C9 H21 1.091749
C10 H25 1.090347
C10 H23 1.091111
C10 H24 1.091435
C11 C14 1.384412
C11 C13 1.390112
C12 C15 1.506035
C12 H27 1.088206
C12 H26 1.090918
C13 C16 1.385725
C14 C17 1.385574
C14 H28 1.082537
C15 H31 1.088333
C15 H29 1.090029
C15 H30 1.089695
C16 H32 1.081710
C16 C18 1.386422
C17 H33 1.081079
C17 C18 1.386445

Solvation input

CPCM Dielectric -0.02941672Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05549848 Eh
Nuclear Repulsion 2247.96597883 Eh
Electronic Energy -6676.02147731 Eh
One Electron Energy -10608.25671463 Eh
Two Electron Energy 3932.23523733 Eh
Potential Energy -8847.47364376 Eh
Kinetic Energy 4419.41814528 Eh
Virial Ratio 2.00195441
Dispersion correction -0.018262740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.50920 76.93918 -1.57002
y -17.05793 15.75960 -1.29833
z 12.42863 -10.33071 2.09792
μ [Debye] 7.43313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05549848 Eh
Final Single Point Energy -4428.07376122
CPCM Dielectric -0.02941672 Eh
Nuclear Repulsion 2247.96597883 Eh
Dispersion correction -0.018262740 Eh

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