GENERAL INFO

Title: Profenofos_CONF181_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395334
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 1.883593
Cl2 C13 1.720883
S3 P4 2.058288
S3 C8 1.835999
P4 O6 1.587885
P4 O7 1.480028
P4 O5 1.627363
O5 C11 1.364483
O6 C12 1.447808
C8 H20 1.091443
C8 H19 1.088580
C8 C9 1.516606
C9 C10 1.517293
C9 H21 1.093474
C9 H22 1.092123
C10 H24 1.089820
C10 H25 1.090147
C10 H23 1.091553
C11 C14 1.386551
C11 C13 1.391540
C12 H26 1.087969
C12 C15 1.507996
C12 H27 1.090721
C13 C16 1.384946
C14 C17 1.385399
C14 H28 1.081875
C15 H31 1.089767
C15 H30 1.090314
C15 H29 1.089822
C16 H32 1.081515
C16 C18 1.385676
C17 C18 1.385554
C17 H33 1.081073

Solvation input

CPCM Dielectric -0.02465585Eh

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 -4428.05412962 Eh
Nuclear Repulsion 2236.50725856 Eh
Electronic Energy -6664.56138818 Eh
One Electron Energy -10585.62285269 Eh
Two Electron Energy 3921.06146451 Eh
Potential Energy -8847.48326931 Eh
Kinetic Energy 4419.42913969 Eh
Virial Ratio 2.00195161
Dispersion correction -0.017882043 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.64611 75.33982 -1.30629
y -11.88387 12.43377 0.54990
z -1.23815 1.26637 0.02822
μ [Debye] 3.60325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05412962 Eh
Final Single Point Energy -4428.07201167
CPCM Dielectric -0.02465585 Eh
Nuclear Repulsion 2236.50725856 Eh
Dispersion correction -0.017882043 Eh

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