GENERAL INFO

Title: Profenofos_CONF820_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395401
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 1.884288
Cl2 C13 1.720999
S3 P4 2.061465
S3 C8 1.835773
P4 O7 1.479228
P4 O5 1.632733
P4 O6 1.584138
O5 C11 1.364921
O6 C12 1.449180
C8 C9 1.517095
C8 H19 1.090553
C8 H20 1.089209
C9 H22 1.092448
C9 H21 1.094073
C9 C10 1.518767
C10 H25 1.091568
C10 H23 1.090564
C10 H24 1.090039
C11 C13 1.390417
C11 C14 1.385609
C12 H27 1.092367
C12 H26 1.088964
C12 C15 1.507776
C13 C16 1.386298
C14 C17 1.384564
C14 H28 1.081447
C15 H30 1.090367
C15 H29 1.089268
C15 H31 1.090847
C16 H32 1.081738
C16 C18 1.386005
C17 H33 1.081318
C17 C18 1.386332

Solvation input

CPCM Dielectric -0.01889933Eh

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 -4428.06630052 Eh
Nuclear Repulsion 2235.50146721 Eh
Electronic Energy -6663.56776773 Eh
One Electron Energy -10583.74612745 Eh
Two Electron Energy 3920.17835971 Eh
Potential Energy -8847.48965074 Eh
Kinetic Energy 4419.42335022 Eh
Virial Ratio 2.00195567
Dispersion correction -0.017275998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.76890 84.75123 -1.01767
y -8.79775 8.94707 0.14932
z -7.73927 7.42993 -0.30934
μ [Debye] 2.73008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06630052 Eh
Final Single Point Energy -4428.08357652
CPCM Dielectric -0.01889933 Eh
Nuclear Repulsion 2235.50146721 Eh
Dispersion correction -0.017275998 Eh

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