GENERAL INFO

Title: Profenofos_CONF403_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395274
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 1.882859
Cl2 C13 1.721254
S3 P4 2.066942
S3 C8 1.838310
P4 O7 1.479123
P4 O5 1.624115
P4 O6 1.581218
O5 C11 1.363999
O6 C12 1.448813
C8 C9 1.516564
C8 H20 1.090705
C8 H19 1.090086
C9 C10 1.521352
C9 H22 1.091743
C9 H21 1.090569
C10 H23 1.090028
C10 H25 1.091047
C10 H24 1.091136
C11 C13 1.391293
C11 C14 1.385869
C12 C15 1.506278
C12 H26 1.091993
C12 H27 1.088695
C13 C16 1.384846
C14 C17 1.385426
C14 H28 1.081756
C15 H29 1.090298
C15 H30 1.090172
C15 H31 1.089797
C16 C18 1.386133
C16 H32 1.081690
C17 C18 1.385847
C17 H33 1.081117

Solvation input

CPCM Dielectric -0.02622599Eh

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 -4428.05482422 Eh
Nuclear Repulsion 2222.51712094 Eh
Electronic Energy -6650.57194516 Eh
One Electron Energy -10556.89341488 Eh
Two Electron Energy 3906.32146972 Eh
Potential Energy -8847.46470966 Eh
Kinetic Energy 4419.40988544 Eh
Virial Ratio 2.00195613
Dispersion correction -0.016938473 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.76335 78.81114 -0.95221
y -15.50712 15.11192 -0.39520
z -2.97314 4.77152 1.79838
μ [Debye] 5.26898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05482422 Eh
Final Single Point Energy -4428.07176269
CPCM Dielectric -0.02622599 Eh
Nuclear Repulsion 2222.51712094 Eh
Dispersion correction -0.016938473 Eh

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