GENERAL INFO

Title: Profenofos_CONF305_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395712
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 1.880424
Cl2 C13 1.720559
S3 P4 2.082592
S3 C8 1.832598
P4 O7 1.469814
P4 O5 1.633828
P4 O6 1.583318
O5 C11 1.359838
O6 C12 1.434512
C8 C9 1.519477
C8 H20 1.089230
C8 H19 1.090467
C9 H21 1.094379
C9 H22 1.092504
C9 C10 1.519425
C10 H24 1.090005
C10 H23 1.090015
C10 H25 1.089599
C11 C14 1.385040
C11 C13 1.389814
C12 H26 1.090808
C12 H27 1.089577
C12 C15 1.512380
C13 C16 1.384297
C14 C17 1.385077
C14 H28 1.081802
C15 H31 1.088579
C15 H29 1.090632
C15 H30 1.089675
C16 H32 1.080783
C16 C18 1.386147
C17 H33 1.080783
C17 C18 1.386448

Total SCF energy

Value Units
Total Energy -4428.04397589 Eh
Nuclear Repulsion 2272.39429686 Eh
Electronic Energy -6700.43827274 Eh
One Electron Energy -10656.37718863 Eh
Two Electron Energy 3955.93891589 Eh
Potential Energy -8847.50144382 Eh
Kinetic Energy 4419.45746794 Eh
Virial Ratio 2.00194289
Dispersion correction -0.018321036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.62422 79.18506 -0.43916
y -10.28663 10.26874 -0.01789
z -4.88360 5.65984 0.77624
μ [Debye] 2.26738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04397589 Eh
Final Single Point Energy -4428.06229692
Nuclear Repulsion 2272.39429686 Eh
Dispersion correction -0.018321036 Eh

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