GENERAL INFO

Title: Profenofos_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395339
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 1.882696
Cl2 C13 1.720894
S3 P4 2.070871
S3 C8 1.835171
P4 O7 1.479622
P4 O5 1.624393
P4 O6 1.580328
O5 C11 1.368179
O6 C12 1.446182
C8 H19 1.091411
C8 C9 1.517328
C8 H20 1.088059
C9 H21 1.092425
C9 H22 1.093373
C9 C10 1.517659
C10 H24 1.090026
C10 H23 1.090973
C10 H25 1.091231
C11 C13 1.389759
C11 C14 1.384573
C12 C15 1.507622
C12 H27 1.088056
C12 H26 1.090215
C13 C16 1.385228
C14 H28 1.081433
C14 C17 1.385241
C15 H30 1.089866
C15 H31 1.088910
C15 H29 1.090401
C16 H32 1.081588
C16 C18 1.386456
C17 H33 1.081133
C17 C18 1.386419

Solvation input

CPCM Dielectric -0.02514565Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05388648 Eh
Nuclear Repulsion 2259.29387133 Eh
Electronic Energy -6687.34775781 Eh
One Electron Energy -10630.87657017 Eh
Two Electron Energy 3943.52881236 Eh
Potential Energy -8847.47487983 Eh
Kinetic Energy 4419.42099335 Eh
Virial Ratio 2.00195340
Dispersion correction -0.018055111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.96526 82.13716 -0.82811
y -11.82609 11.96515 0.13906
z -1.59979 2.75878 1.15899
μ [Debye] 3.63784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05388648 Eh
Final Single Point Energy -4428.07194159
CPCM Dielectric -0.02514565 Eh
Nuclear Repulsion 2259.29387133 Eh
Dispersion correction -0.018055111 Eh

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