GENERAL INFO

Title: Profenofos_CONF734_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395452
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 1.883576
Cl2 C13 1.722179
S3 C8 1.843452
S3 P4 2.055976
P4 O6 1.589944
P4 O7 1.478606
P4 O5 1.628630
O5 C11 1.363217
O6 C12 1.450610
C8 C9 1.518759
C8 H20 1.089535
C8 H19 1.088994
C9 H21 1.093970
C9 H22 1.092574
C9 C10 1.518364
C10 H25 1.090647
C10 H24 1.090702
C10 H23 1.090454
C11 C14 1.385315
C11 C13 1.390956
C12 C15 1.507773
C12 H26 1.088331
C12 H27 1.090681
C13 C16 1.385740
C14 H28 1.082053
C14 C17 1.385093
C15 H29 1.089889
C15 H31 1.090582
C15 H30 1.090976
C16 H32 1.081703
C16 C18 1.385928
C17 C18 1.385917
C17 H33 1.081246

Solvation input

CPCM Dielectric -0.02154440Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06523396 Eh
Nuclear Repulsion 2215.35965973 Eh
Electronic Energy -6643.42489368 Eh
One Electron Energy -10543.25717139 Eh
Two Electron Energy 3899.83227771 Eh
Potential Energy -8847.47415398 Eh
Kinetic Energy 4419.40892002 Eh
Virial Ratio 2.00195870
Dispersion correction -0.017303329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.35735 83.11479 -1.24256
y -17.27916 17.64209 0.36293
z -3.28127 3.31989 0.03862
μ [Debye] 3.29176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06523396 Eh
Final Single Point Energy -4428.08253729
CPCM Dielectric -0.0215444 Eh
Nuclear Repulsion 2215.35965973 Eh
Dispersion correction -0.017303329 Eh

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