GENERAL INFO

Title: Profenofos_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395753
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 1.880535
Cl2 C13 1.718823
S3 C8 1.831879
S3 P4 2.081262
P4 O5 1.638142
P4 O7 1.469792
P4 O6 1.582282
O5 C11 1.363370
O6 C12 1.431849
C8 H20 1.091758
C8 H19 1.088541
C8 C9 1.517837
C9 H22 1.092109
C9 H21 1.090547
C9 C10 1.522851
C10 H25 1.089574
C10 H24 1.090616
C10 H23 1.091245
C11 C13 1.390633
C11 C14 1.387137
C12 H27 1.093303
C12 C15 1.511974
C12 H26 1.089326
C13 C16 1.386395
C14 C17 1.384028
C14 H28 1.080811
C15 H31 1.088515
C15 H30 1.090466
C15 H29 1.089158
C16 H32 1.080890
C16 C18 1.385379
C17 H33 1.080762
C17 C18 1.386140

Total SCF energy

Value Units
Total Energy -4428.04425046 Eh
Nuclear Repulsion 2302.31033657 Eh
Electronic Energy -6730.35458703 Eh
One Electron Energy -10716.21808082 Eh
Two Electron Energy 3985.86349379 Eh
Potential Energy -8847.50779663 Eh
Kinetic Energy 4419.46354617 Eh
Virial Ratio 2.00194157
Dispersion correction -0.018905148 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -59.92366 59.42731 -0.49635
y -0.29079 0.23095 -0.05984
z -7.64561 8.33963 0.69402
μ [Debye] 2.17412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04425046 Eh
Final Single Point Energy -4428.06315561
Nuclear Repulsion 2302.31033657 Eh
Dispersion correction -0.018905148 Eh

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