GENERAL INFO

Title: Profenofos_CONF762_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395440
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 1.884461
Cl2 C13 1.720782
S3 P4 2.062511
S3 C8 1.839582
P4 O6 1.583793
P4 O7 1.475276
P4 O5 1.623720
O5 C11 1.365605
O6 C12 1.446915
C8 H19 1.090224
C8 H20 1.088259
C8 C9 1.519392
C9 H21 1.093057
C9 H22 1.093115
C9 C10 1.519970
C10 H24 1.090435
C10 H25 1.091634
C10 H23 1.090946
C11 C13 1.390826
C11 C14 1.384443
C12 H27 1.088655
C12 H26 1.092494
C12 C15 1.507219
C13 C16 1.385591
C14 H28 1.081829
C14 C17 1.385617
C15 H31 1.090575
C15 H29 1.090099
C15 H30 1.089653
C16 H32 1.081596
C16 C18 1.386541
C17 H33 1.081364
C17 C18 1.385999

Solvation input

CPCM Dielectric -0.02266933Eh

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 -4428.06596930 Eh
Nuclear Repulsion 2242.44500507 Eh
Electronic Energy -6670.51097437 Eh
One Electron Energy -10597.00023554 Eh
Two Electron Energy 3926.48926118 Eh
Potential Energy -8847.48818259 Eh
Kinetic Energy 4419.42221328 Eh
Virial Ratio 2.00195586
Dispersion correction -0.016946087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -68.34600 68.16219 -0.18381
y -20.35753 19.08047 -1.27707
z -10.06939 11.38487 1.31548
μ [Debye] 4.68352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0659693 Eh
Final Single Point Energy -4428.08291539
CPCM Dielectric -0.02266933 Eh
Nuclear Repulsion 2242.44500507 Eh
Dispersion correction -0.016946087 Eh

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