GENERAL INFO

Title: Profenofos_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395193
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 1.883004
Cl2 C13 1.721192
S3 P4 2.064035
S3 C8 1.833817
P4 O7 1.479216
P4 O6 1.583325
P4 O5 1.628277
O5 C11 1.367928
O6 C12 1.450141
C8 H20 1.091564
C8 C9 1.516555
C8 H19 1.088303
C9 H22 1.092201
C9 H21 1.093664
C9 C10 1.517953
C10 H24 1.091180
C10 H23 1.089964
C10 H25 1.091778
C11 C13 1.390600
C11 C14 1.383046
C12 H26 1.088156
C12 H27 1.090401
C12 C15 1.507201
C13 C16 1.384765
C14 C17 1.385593
C14 H28 1.082037
C15 H29 1.089904
C15 H30 1.089841
C15 H31 1.090465
C16 C18 1.387047
C16 H32 1.081658
C17 H33 1.080908
C17 C18 1.385817

Solvation input

CPCM Dielectric -0.02688317Eh

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 -4428.05359875 Eh
Nuclear Repulsion 2265.88529557 Eh
Electronic Energy -6693.93889432 Eh
One Electron Energy -10644.17212222 Eh
Two Electron Energy 3950.23322790 Eh
Potential Energy -8847.48876657 Eh
Kinetic Energy 4419.43516782 Eh
Virial Ratio 2.00195012
Dispersion correction -0.017941168 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.54548 69.23484 -0.31063
y -22.10881 21.38265 -0.72615
z -8.52256 10.07672 1.55417
μ [Debye] 4.43121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05359875 Eh
Final Single Point Energy -4428.07153992
CPCM Dielectric -0.02688317 Eh
Nuclear Repulsion 2265.88529557 Eh
Dispersion correction -0.017941168 Eh

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