GENERAL INFO

Title: Profenofos_CONF598_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395644
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 1.880952
Cl2 C13 1.719537
S3 C8 1.833427
S3 P4 2.064971
P4 O7 1.471173
P4 O5 1.624407
P4 O6 1.599824
O5 C11 1.361916
O6 C12 1.434392
C8 H20 1.091726
C8 H19 1.088451
C8 C9 1.518759
C9 H21 1.094106
C9 C10 1.518730
C9 H22 1.091415
C10 H24 1.089492
C10 H25 1.091533
C10 H23 1.089530
C11 C13 1.391034
C11 C14 1.386107
C12 H26 1.092255
C12 H27 1.093331
C12 C15 1.509192
C13 C16 1.385544
C14 C17 1.384066
C14 H28 1.081117
C15 H31 1.089583
C15 H30 1.089217
C15 H29 1.089086
C16 H32 1.080887
C16 C18 1.385182
C17 C18 1.385339
C17 H33 1.080606

Total SCF energy

Value Units
Total Energy -4428.04585438 Eh
Nuclear Repulsion 2228.67208224 Eh
Electronic Energy -6656.71793662 Eh
One Electron Energy -10569.09908721 Eh
Two Electron Energy 3912.38115059 Eh
Potential Energy -8847.50997200 Eh
Kinetic Energy 4419.46411762 Eh
Virial Ratio 2.00194180
Dispersion correction -0.017250489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -75.05148 73.98591 -1.06557
y -11.30042 11.67845 0.37803
z -1.35454 1.46877 0.11423
μ [Debye] 2.88848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04585438 Eh
Final Single Point Energy -4428.06310487
Nuclear Repulsion 2228.67208224 Eh
Dispersion correction -0.017250489 Eh

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