GENERAL INFO

Title: Profenofos_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395518
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 1.883873
Cl2 C13 1.720794
S3 P4 2.071151
S3 C8 1.834889
P4 O7 1.475693
P4 O5 1.627681
P4 O6 1.582240
O5 C11 1.365838
O6 C12 1.444116
C8 H19 1.091832
C8 C9 1.517237
C8 H20 1.088824
C9 H21 1.092472
C9 H22 1.093644
C9 C10 1.518204
C10 H24 1.090297
C10 H25 1.091692
C10 H23 1.090890
C11 C13 1.390063
C11 C14 1.384787
C12 C15 1.505487
C12 H26 1.092615
C12 H27 1.090364
C13 C16 1.385388
C14 H28 1.081780
C14 C17 1.385233
C15 H29 1.090495
C15 H30 1.090483
C15 H31 1.090171
C16 H32 1.081773
C16 C18 1.386356
C17 H33 1.081270
C17 C18 1.386357

Solvation input

CPCM Dielectric -0.02074031Eh

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 -4428.06851886 Eh
Nuclear Repulsion 2245.15090827 Eh
Electronic Energy -6673.21942713 Eh
One Electron Energy -10602.38514302 Eh
Two Electron Energy 3929.16571589 Eh
Potential Energy -8847.49212045 Eh
Kinetic Energy 4419.42360159 Eh
Virial Ratio 2.00195612
Dispersion correction -0.017619612 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.33204 86.39325 -0.93879
y -10.33615 10.13684 -0.19931
z -1.14281 2.32991 1.18711
μ [Debye] 3.88012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06851886 Eh
Final Single Point Energy -4428.08613847
CPCM Dielectric -0.02074031 Eh
Nuclear Repulsion 2245.15090827 Eh
Dispersion correction -0.017619612 Eh

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