GENERAL INFO

Title: Profenofos_CONF596_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395209
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 1.883595
Cl2 C13 1.721121
S3 C8 1.837333
S3 P4 2.053575
P4 O6 1.588320
P4 O5 1.625986
P4 O7 1.480493
O5 C11 1.372336
O6 C12 1.445249
C8 H20 1.091650
C8 C9 1.516568
C8 H19 1.088522
C9 C10 1.518308
C9 H21 1.093614
C9 H22 1.090398
C10 H24 1.090055
C10 H23 1.091443
C10 H25 1.090611
C11 C13 1.389621
C11 C14 1.383959
C12 H26 1.088274
C12 C15 1.508190
C12 H27 1.090622
C13 C16 1.385912
C14 C17 1.385148
C14 H28 1.081930
C15 H29 1.089945
C15 H30 1.090283
C15 H31 1.090337
C16 H32 1.081453
C16 C18 1.386444
C17 C18 1.386407
C17 H33 1.081259

Solvation input

CPCM Dielectric -0.02541777Eh

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 -4428.05481393 Eh
Nuclear Repulsion 2262.04707583 Eh
Electronic Energy -6690.10188976 Eh
One Electron Energy -10636.09995851 Eh
Two Electron Energy 3945.99806875 Eh
Potential Energy -8847.47736161 Eh
Kinetic Energy 4419.42254769 Eh
Virial Ratio 2.00195326
Dispersion correction -0.018974179 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.09355 78.60912 -0.48443
y -20.24280 19.60019 -0.64261
z 1.12899 0.58989 1.71888
μ [Debye] 4.82418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05481393 Eh
Final Single Point Energy -4428.07378811
CPCM Dielectric -0.02541777 Eh
Nuclear Repulsion 2262.04707583 Eh
Dispersion correction -0.018974179 Eh

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