GENERAL INFO

Title: Profenofos_CONF532_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395470
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 1.883803
Cl2 C13 1.721892
S3 P4 2.061789
S3 C8 1.837937
P4 O7 1.478179
P4 O5 1.628520
P4 O6 1.584953
O5 C11 1.362732
O6 C12 1.450187
C8 C9 1.517103
C8 H20 1.091201
C8 H19 1.091059
C9 C10 1.521600
C9 H22 1.092277
C9 H21 1.090859
C10 H25 1.090483
C10 H24 1.091398
C10 H23 1.091437
C11 C13 1.391684
C11 C14 1.386449
C12 H27 1.088445
C12 H26 1.090953
C12 C15 1.507752
C13 C16 1.385447
C14 C17 1.385218
C14 H28 1.081972
C15 H29 1.090894
C15 H30 1.089399
C15 H31 1.090081
C16 C18 1.385653
C16 H32 1.081814
C17 C18 1.385180
C17 H33 1.081346

Solvation input

CPCM Dielectric -0.02006598Eh

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 -4428.06590631 Eh
Nuclear Repulsion 2206.90681881 Eh
Electronic Energy -6634.97272512 Eh
One Electron Energy -10526.18974247 Eh
Two Electron Energy 3891.21701736 Eh
Potential Energy -8847.47709267 Eh
Kinetic Energy 4419.41118636 Eh
Virial Ratio 2.00195834
Dispersion correction -0.016714188 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.83668 76.46223 -1.37446
y -19.51130 18.89531 -0.61599
z -8.31748 8.33928 0.02179
μ [Debye] 3.82880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06590631 Eh
Final Single Point Energy -4428.08262049
CPCM Dielectric -0.02006598 Eh
Nuclear Repulsion 2206.90681881 Eh
Dispersion correction -0.016714188 Eh

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