GENERAL INFO

Title: Profenofos_CONF790_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395419
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 1.884087
Cl2 C13 1.721651
S3 P4 2.066770
S3 C8 1.840834
P4 O5 1.627221
P4 O7 1.475354
P4 O6 1.580834
O5 C11 1.365918
O6 C12 1.444987
C8 C9 1.519533
C8 H20 1.090470
C8 H19 1.088381
C9 H22 1.092975
C9 H21 1.093034
C9 C10 1.519961
C10 H23 1.091590
C10 H25 1.091008
C10 H24 1.090458
C11 C13 1.390037
C11 C14 1.384776
C12 C15 1.506362
C12 H26 1.092192
C12 H27 1.089688
C13 C16 1.385515
C14 C17 1.384910
C14 H28 1.081712
C15 H29 1.090675
C15 H30 1.090645
C15 H31 1.090456
C16 H32 1.081850
C16 C18 1.386455
C17 C18 1.386379
C17 H33 1.081289

Solvation input

CPCM Dielectric -0.02174750Eh

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 -4428.06674932 Eh
Nuclear Repulsion 2239.46866696 Eh
Electronic Energy -6667.53541628 Eh
One Electron Energy -10590.97353237 Eh
Two Electron Energy 3923.43811609 Eh
Potential Energy -8847.48665368 Eh
Kinetic Energy 4419.41990436 Eh
Virial Ratio 2.00195656
Dispersion correction -0.017082709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.60091 83.47571 -1.12519
y -10.79441 10.36512 -0.42929
z 1.04767 0.21475 1.26242
μ [Debye] 4.43473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06674932 Eh
Final Single Point Energy -4428.08383203
CPCM Dielectric -0.0217475 Eh
Nuclear Repulsion 2239.46866696 Eh
Dispersion correction -0.017082709 Eh

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