GENERAL INFO

Title: Profenofos_CONF659_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395186
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 1.883859
Cl2 C13 1.721421
S3 P4 2.056792
S3 C8 1.832121
P4 O6 1.587238
P4 O7 1.479748
P4 O5 1.624738
O5 C11 1.364612
O6 C12 1.446887
C8 H20 1.091339
C8 H19 1.089403
C8 C9 1.516342
C9 H22 1.091407
C9 H21 1.091371
C9 C10 1.521183
C10 H24 1.090047
C10 H25 1.091001
C10 H23 1.091163
C11 C14 1.386210
C11 C13 1.390833
C12 H27 1.090865
C12 C15 1.505559
C12 H26 1.091065
C13 C16 1.385156
C14 H28 1.082095
C14 C17 1.385061
C15 H31 1.089919
C15 H29 1.090033
C15 H30 1.089646
C16 H32 1.081412
C16 C18 1.385946
C17 H33 1.081026
C17 C18 1.385505

Solvation input

CPCM Dielectric -0.02499334Eh

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 -4428.05594330 Eh
Nuclear Repulsion 2215.22516298 Eh
Electronic Energy -6643.28110628 Eh
One Electron Energy -10543.00904269 Eh
Two Electron Energy 3899.72793641 Eh
Potential Energy -8847.48576387 Eh
Kinetic Energy 4419.42982057 Eh
Virial Ratio 2.00195186
Dispersion correction -0.016697536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.66396 71.29848 -1.36547
y -11.68350 12.13850 0.45500
z -5.39166 5.41807 0.02641
μ [Debye] 3.65899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0559433 Eh
Final Single Point Energy -4428.07264083
CPCM Dielectric -0.02499334 Eh
Nuclear Repulsion 2215.22516298 Eh
Dispersion correction -0.016697536 Eh

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