GENERAL INFO

Title: Profenofos_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395539
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 1.883796
Cl2 C13 1.721279
S3 C8 1.830849
S3 P4 2.069126
P4 O6 1.585179
P4 O5 1.622654
P4 O7 1.474555
O5 C11 1.365647
O6 C12 1.446237
C8 C9 1.517076
C8 H20 1.091817
C8 H19 1.089669
C9 C10 1.521969
C9 H21 1.092221
C9 H22 1.092199
C10 H25 1.090340
C10 H24 1.091242
C10 H23 1.091489
C11 C14 1.384100
C11 C13 1.390738
C12 H27 1.088770
C12 C15 1.507791
C12 H26 1.092880
C13 C16 1.385438
C14 C17 1.385652
C14 H28 1.081829
C15 H31 1.090300
C15 H30 1.089481
C15 H29 1.089990
C16 C18 1.386841
C16 H32 1.081809
C17 H33 1.081407
C17 C18 1.385927

Solvation input

CPCM Dielectric -0.02159926Eh

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 -4428.06751371 Eh
Nuclear Repulsion 2240.21815449 Eh
Electronic Energy -6668.28566820 Eh
One Electron Energy -10592.71948509 Eh
Two Electron Energy 3924.43381689 Eh
Potential Energy -8847.49626004 Eh
Kinetic Energy 4419.42874632 Eh
Virial Ratio 2.00195472
Dispersion correction -0.016907791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.18378 72.95007 -0.23371
y -23.47311 22.58813 -0.88498
z -12.01014 13.62206 1.61192
μ [Debye] 4.71166

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06751371 Eh
Final Single Point Energy -4428.0844215
CPCM Dielectric -0.02159926 Eh
Nuclear Repulsion 2240.21815449 Eh
Dispersion correction -0.016907791 Eh

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