GENERAL INFO

Title: Profenofos_CONF817_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395578
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 1.880451
Cl2 C13 1.717865
S3 C8 1.836858
S3 P4 2.064202
P4 O5 1.624178
P4 O7 1.471770
P4 O6 1.598561
O5 C11 1.363250
O6 C12 1.436757
C8 H20 1.088469
C8 H19 1.091389
C8 C9 1.518173
C9 C10 1.519718
C9 H21 1.090234
C9 H22 1.094099
C10 H23 1.091257
C10 H24 1.090433
C10 H25 1.089524
C11 C14 1.384259
C11 C13 1.388973
C12 H27 1.089763
C12 H26 1.094346
C12 C15 1.511139
C13 C16 1.385099
C14 C17 1.384601
C14 H28 1.081549
C15 H31 1.089662
C15 H29 1.088538
C15 H30 1.090254
C16 H32 1.080475
C16 C18 1.385144
C17 C18 1.386016
C17 H33 1.080498

Total SCF energy

Value Units
Total Energy -4428.04525338 Eh
Nuclear Repulsion 2223.50493579 Eh
Electronic Energy -6651.55018917 Eh
One Electron Energy -10558.85124804 Eh
Two Electron Energy 3907.30105887 Eh
Potential Energy -8847.52169408 Eh
Kinetic Energy 4419.47644070 Eh
Virial Ratio 2.00193888
Dispersion correction -0.016773371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.90269 81.91051 -0.99218
y -19.12671 19.39011 0.26340
z -1.76273 1.84369 0.08095
μ [Debye] 2.61738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04525338 Eh
Final Single Point Energy -4428.06202675
Nuclear Repulsion 2223.50493579 Eh
Dispersion correction -0.016773371 Eh

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