GENERAL INFO

Title: Profenofos_CONF763_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395439
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 1.883361
Cl2 C13 1.721712
S3 P4 2.055943
S3 C8 1.836575
P4 O7 1.478954
P4 O6 1.590002
P4 O5 1.632282
O5 C11 1.370251
O6 C12 1.450759
C8 C9 1.517080
C8 H20 1.090178
C8 H19 1.091728
C9 H22 1.090293
C9 H21 1.091954
C9 C10 1.521571
C10 H25 1.090723
C10 H24 1.091535
C10 H23 1.091360
C11 C13 1.389673
C11 C14 1.384737
C12 H27 1.089362
C12 H26 1.091219
C12 C15 1.506324
C13 C16 1.386041
C14 C17 1.385181
C14 H28 1.081944
C15 H29 1.090144
C15 H30 1.090392
C15 H31 1.091269
C16 C18 1.386545
C16 H32 1.081857
C17 C18 1.386284
C17 H33 1.081306

Solvation input

CPCM Dielectric -0.02093051Eh

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 -4428.06681295 Eh
Nuclear Repulsion 2248.49197127 Eh
Electronic Energy -6676.55878422 Eh
One Electron Energy -10609.53664480 Eh
Two Electron Energy 3932.97786058 Eh
Potential Energy -8847.47401473 Eh
Kinetic Energy 4419.40720178 Eh
Virial Ratio 2.00195945
Dispersion correction -0.017902137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.50913 66.85376 -0.65537
y -18.58858 18.91139 0.32281
z -7.83373 8.64621 0.81249
μ [Debye] 2.77726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06681295 Eh
Final Single Point Energy -4428.08471508
CPCM Dielectric -0.02093051 Eh
Nuclear Repulsion 2248.49197127 Eh
Dispersion correction -0.017902137 Eh

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