GENERAL INFO

Title: Profenofos_CONF521_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395475
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 1.883728
Cl2 C13 1.720804
S3 C8 1.840111
S3 P4 2.053232
P4 O5 1.626502
P4 O7 1.478705
P4 O6 1.590880
O5 C11 1.369122
O6 C12 1.445571
C8 C9 1.516926
C8 H19 1.091283
C8 H20 1.088909
C9 H22 1.094232
C9 C10 1.518916
C9 H21 1.090448
C10 H25 1.090476
C10 H24 1.091213
C10 H23 1.091584
C11 C13 1.389620
C11 C14 1.384479
C12 H27 1.090787
C12 C15 1.508397
C12 H26 1.088770
C13 C16 1.386064
C14 H28 1.081848
C14 C17 1.385292
C15 H30 1.090881
C15 H31 1.089962
C15 H29 1.090447
C16 C18 1.386061
C16 H32 1.081720
C17 C18 1.386279
C17 H33 1.081320

Solvation input

CPCM Dielectric -0.02063535Eh

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 -4428.06671989 Eh
Nuclear Repulsion 2253.95131143 Eh
Electronic Energy -6682.01803131 Eh
One Electron Energy -10619.93102376 Eh
Two Electron Energy 3937.91299245 Eh
Potential Energy -8847.48248070 Eh
Kinetic Energy 4419.41576081 Eh
Virial Ratio 2.00195749
Dispersion correction -0.018065785 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -74.43140 73.82228 -0.60912
y -20.58791 20.69729 0.10938
z -0.67598 2.32303 1.64705
μ [Debye] 4.47223

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06671989 Eh
Final Single Point Energy -4428.08478567
CPCM Dielectric -0.02063535 Eh
Nuclear Repulsion 2253.95131143 Eh
Dispersion correction -0.018065785 Eh

Report data Creative Commons License
This HTML file Creative Commons License