GENERAL INFO

Title: Profenofos_CONF831_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395395
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 1.884235
Cl2 C13 1.722599
S3 P4 2.058945
S3 C8 1.837945
P4 O7 1.477981
P4 O5 1.629843
P4 O6 1.585441
O5 C11 1.363898
O6 C12 1.451920
C8 H19 1.091700
C8 C9 1.516724
C8 H20 1.091871
C9 H22 1.092299
C9 H21 1.090807
C9 C10 1.521894
C10 H23 1.090609
C10 H25 1.091785
C10 H24 1.091549
C11 C13 1.390561
C11 C14 1.385180
C12 H26 1.089449
C12 C15 1.507300
C12 H27 1.091774
C13 C16 1.385749
C14 H28 1.083128
C14 C17 1.384879
C15 H30 1.090548
C15 H29 1.090616
C15 H31 1.090678
C16 C18 1.386311
C16 H32 1.081946
C17 C18 1.386313
C17 H33 1.081535

Solvation input

CPCM Dielectric -0.02074469Eh

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 -4428.06688575 Eh
Nuclear Repulsion 2195.59794741 Eh
Electronic Energy -6623.66483316 Eh
One Electron Energy -10503.61091388 Eh
Two Electron Energy 3879.94608072 Eh
Potential Energy -8847.46828080 Eh
Kinetic Energy 4419.40139505 Eh
Virial Ratio 2.00196078
Dispersion correction -0.016351390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.09367 84.57380 -1.51987
y -22.49044 21.99755 -0.49289
z -4.34299 4.47945 0.13646
μ [Debye] 4.07606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06688575 Eh
Final Single Point Energy -4428.08323714
CPCM Dielectric -0.02074469 Eh
Nuclear Repulsion 2195.59794741 Eh
Dispersion correction -0.016351390 Eh

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