GENERAL INFO

Title: Profenofos_CONF543_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395660
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 1.880395
Cl2 C13 1.720090
S3 P4 2.068145
S3 C8 1.832410
P4 O5 1.631598
P4 O7 1.471376
P4 O6 1.590403
O5 C11 1.363126
O6 C12 1.441319
C8 H19 1.091663
C8 C9 1.520111
C8 H20 1.088790
C9 H21 1.091686
C9 H22 1.094059
C9 C10 1.519625
C10 H25 1.089763
C10 H24 1.089373
C10 H23 1.091311
C11 C13 1.389581
C11 C14 1.385387
C12 H27 1.092529
C12 H26 1.089489
C12 C15 1.510725
C13 C16 1.385485
C14 C17 1.384108
C14 H28 1.082115
C15 H29 1.089854
C15 H31 1.088569
C15 H30 1.090409
C16 C18 1.385362
C16 H32 1.080780
C17 H33 1.080729
C17 C18 1.385699

Total SCF energy

Value Units
Total Energy -4428.04493696 Eh
Nuclear Repulsion 2223.35685482 Eh
Electronic Energy -6651.40179179 Eh
One Electron Energy -10558.45719288 Eh
Two Electron Energy 3907.05540110 Eh
Potential Energy -8847.51355358 Eh
Kinetic Energy 4419.46861662 Eh
Virial Ratio 2.00194058
Dispersion correction -0.017459023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.73059 86.76659 -0.96401
y -18.56355 18.13265 -0.43090
z -1.23472 1.30022 0.06550
μ [Debye] 2.68911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04493696 Eh
Final Single Point Energy -4428.06239599
Nuclear Repulsion 2223.35685482 Eh
Dispersion correction -0.017459023 Eh

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