GENERAL INFO

Title: Profenofos_CONF785_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395139
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 1.883303
Cl2 C13 1.720212
S3 C8 1.830535
S3 P4 2.065130
P4 O7 1.480791
P4 O6 1.583231
P4 O5 1.628247
O5 C11 1.369996
O6 C12 1.447996
C8 C9 1.516936
C8 H20 1.091781
C8 H19 1.089169
C9 H22 1.091808
C9 H21 1.092102
C9 C10 1.521402
C10 H25 1.090059
C10 H23 1.091133
C10 H24 1.091011
C11 C14 1.385391
C11 C13 1.390126
C12 H27 1.090511
C12 C15 1.505179
C12 H26 1.091721
C13 C16 1.386027
C14 C17 1.384729
C14 H28 1.081406
C15 H31 1.089899
C15 H30 1.089695
C15 H29 1.089938
C16 C18 1.385838
C16 H32 1.081378
C17 H33 1.081191
C17 C18 1.386393

Solvation input

CPCM Dielectric -0.02363523Eh

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 -4428.05566742 Eh
Nuclear Repulsion 2265.03641355 Eh
Electronic Energy -6693.09208097 Eh
One Electron Energy -10642.56889028 Eh
Two Electron Energy 3949.47680930 Eh
Potential Energy -8847.48298364 Eh
Kinetic Energy 4419.42731622 Eh
Virial Ratio 2.00195237
Dispersion correction -0.017985328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.84088 65.83183 -1.00905
y 3.16245 -3.59082 -0.42837
z -6.42001 6.37079 -0.04922
μ [Debye] 2.78917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05566742 Eh
Final Single Point Energy -4428.07365275
CPCM Dielectric -0.02363523 Eh
Nuclear Repulsion 2265.03641355 Eh
Dispersion correction -0.017985328 Eh

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