GENERAL INFO

Title: Profenofos_CONF115_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395541
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 1.883872
Cl2 C13 1.721476
S3 P4 2.070425
S3 C8 1.834866
P4 O7 1.477097
P4 O5 1.625647
P4 O6 1.581336
O5 C11 1.359996
O6 C12 1.447638
C8 H19 1.091604
C8 C9 1.517169
C8 H20 1.089589
C9 H21 1.091955
C9 H22 1.092351
C9 C10 1.521987
C10 H23 1.091308
C10 H25 1.090476
C10 H24 1.091463
C11 C13 1.391762
C11 C14 1.385884
C12 C15 1.505896
C12 H26 1.092000
C12 H27 1.089346
C13 C16 1.384897
C14 H28 1.081908
C14 C17 1.385645
C15 H30 1.089804
C15 H31 1.090704
C15 H29 1.090144
C16 H32 1.081686
C16 C18 1.386023
C17 H33 1.081274
C17 C18 1.385615

Solvation input

CPCM Dielectric -0.02106466Eh

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 -4428.06747373 Eh
Nuclear Repulsion 2215.07321064 Eh
Electronic Energy -6643.14068436 Eh
One Electron Energy -10541.92226611 Eh
Two Electron Energy 3898.78158175 Eh
Potential Energy -8847.46601774 Eh
Kinetic Energy 4419.39854401 Eh
Virial Ratio 2.00196156
Dispersion correction -0.017238254 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.49463 86.47354 -1.02109
y -18.72267 18.27242 -0.45025
z -2.45250 4.03491 1.58241
μ [Debye] 4.92177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06747373 Eh
Final Single Point Energy -4428.08471198
CPCM Dielectric -0.02106466 Eh
Nuclear Repulsion 2215.07321064 Eh
Dispersion correction -0.017238254 Eh

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