GENERAL INFO

Title: Profenofos_CONF609_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395205
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 1.883191
Cl2 C13 1.721325
S3 P4 2.063226
S3 C8 1.835392
P4 O7 1.481204
P4 O5 1.628020
P4 O6 1.583130
O5 C11 1.367495
O6 C12 1.452498
C8 H19 1.091186
C8 C9 1.516699
C8 H20 1.088187
C9 H21 1.092437
C9 H22 1.093389
C9 C10 1.518339
C10 H25 1.089784
C10 H23 1.091134
C10 H24 1.090312
C11 C13 1.390031
C11 C14 1.385222
C12 H26 1.087807
C12 H27 1.090168
C12 C15 1.507900
C13 C16 1.385666
C14 C17 1.385134
C14 H28 1.082173
C15 H30 1.090409
C15 H29 1.089495
C15 H31 1.089166
C16 H32 1.081524
C16 C18 1.385614
C17 H33 1.080948
C17 C18 1.385949

Solvation input

CPCM Dielectric -0.02451009Eh

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 -4428.05309080 Eh
Nuclear Repulsion 2225.25675747 Eh
Electronic Energy -6653.30984827 Eh
One Electron Energy -10563.07800144 Eh
Two Electron Energy 3909.76815316 Eh
Potential Energy -8847.47565455 Eh
Kinetic Energy 4419.42256375 Eh
Virial Ratio 2.00195286
Dispersion correction -0.017501977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.25368 82.23413 -1.01955
y -19.78484 19.30098 -0.48385
z -2.90966 3.35220 0.44254
μ [Debye] 3.08117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0530908 Eh
Final Single Point Energy -4428.07059278
CPCM Dielectric -0.02451009 Eh
Nuclear Repulsion 2225.25675747 Eh
Dispersion correction -0.017501977 Eh

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