GENERAL INFO

Title: Profenofos_CONF534_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395230
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 1.882847
Cl2 C13 1.721907
S3 C8 1.833205
S3 P4 2.064542
P4 O6 1.580715
P4 O7 1.480462
P4 O5 1.635601
O5 C11 1.367887
O6 C12 1.452212
C8 C9 1.516137
C8 H20 1.091436
C8 H19 1.089003
C9 H22 1.091960
C9 H21 1.091499
C9 C10 1.521490
C10 H25 1.090036
C10 H23 1.091119
C10 H24 1.091081
C11 C14 1.384148
C11 C13 1.390136
C12 H27 1.090508
C12 H26 1.087774
C12 C15 1.507788
C13 C16 1.385285
C14 C17 1.385092
C14 H28 1.082028
C15 H30 1.090159
C15 H31 1.089248
C15 H29 1.089801
C16 H32 1.081493
C16 C18 1.386548
C17 H33 1.081104
C17 C18 1.386215

Solvation input

CPCM Dielectric -0.02449668Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05489482 Eh
Nuclear Repulsion 2270.03005029 Eh
Electronic Energy -6698.08494511 Eh
One Electron Energy -10652.67511239 Eh
Two Electron Energy 3954.59016727 Eh
Potential Energy -8847.48321785 Eh
Kinetic Energy 4419.42832303 Eh
Virial Ratio 2.00195197
Dispersion correction -0.018348995 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.82915 62.51156 -0.31760
y -5.49195 4.98449 -0.50747
z -3.50266 4.36525 0.86258
μ [Debye] 2.66881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05489482 Eh
Final Single Point Energy -4428.07324381
CPCM Dielectric -0.02449668 Eh
Nuclear Repulsion 2270.03005029 Eh
Dispersion correction -0.018348995 Eh

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