GENERAL INFO

Title: Profenofos_CONF516_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395480
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 1.883602
Cl2 C13 1.721002
S3 C8 1.836926
S3 P4 2.055009
P4 O5 1.624844
P4 O6 1.591148
P4 O7 1.477926
O5 C11 1.368012
O6 C12 1.445325
C8 H20 1.089937
C8 H19 1.091148
C8 C9 1.517224
C9 H21 1.092190
C9 C10 1.521635
C9 H22 1.090092
C10 H23 1.090472
C10 H24 1.091428
C10 H25 1.091544
C11 C14 1.384697
C11 C13 1.389735
C12 H27 1.091120
C12 H26 1.088509
C12 C15 1.508595
C13 C16 1.385815
C14 C17 1.385331
C14 H28 1.082142
C15 H30 1.090290
C15 H29 1.090762
C15 H31 1.090170
C16 H32 1.081697
C16 C18 1.386198
C17 C18 1.386576
C17 H33 1.081482

Solvation input

CPCM Dielectric -0.02063652Eh

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 -4428.06712014 Eh
Nuclear Repulsion 2256.18337899 Eh
Electronic Energy -6684.25049913 Eh
One Electron Energy -10624.31467982 Eh
Two Electron Energy 3940.06418069 Eh
Potential Energy -8847.48159449 Eh
Kinetic Energy 4419.41447436 Eh
Virial Ratio 2.00195787
Dispersion correction -0.018246548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.99788 72.40109 -0.59679
y -18.08067 17.84621 -0.23446
z 0.49911 1.09448 1.59359
μ [Debye] 4.36617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06712014 Eh
Final Single Point Energy -4428.08536669
CPCM Dielectric -0.02063652 Eh
Nuclear Repulsion 2256.18337899 Eh
Dispersion correction -0.018246548 Eh

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