GENERAL INFO

Title: Profenofos_CONF490_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395248
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 1.883292
Cl2 C13 1.720418
S3 P4 2.065270
S3 C8 1.838434
P4 O6 1.586764
P4 O5 1.625244
P4 O7 1.479417
O5 C11 1.370324
O6 C12 1.451228
C8 H19 1.088703
C8 C9 1.518097
C8 H20 1.088342
C9 C10 1.517888
C9 H21 1.093459
C9 H22 1.092321
C10 H24 1.091122
C10 H23 1.089981
C10 H25 1.090333
C11 C14 1.384276
C11 C13 1.390181
C12 H26 1.088495
C12 H27 1.090948
C12 C15 1.506427
C13 C16 1.385453
C14 C17 1.385346
C14 H28 1.081206
C15 H30 1.089474
C15 H31 1.089742
C15 H29 1.090371
C16 H32 1.081453
C16 C18 1.386706
C17 C18 1.386103
C17 H33 1.081082

Solvation input

CPCM Dielectric -0.02629348Eh

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 -4428.05332187 Eh
Nuclear Repulsion 2269.85260360 Eh
Electronic Energy -6697.90592548 Eh
One Electron Energy -10652.02735591 Eh
Two Electron Energy 3954.12143043 Eh
Potential Energy -8847.48319465 Eh
Kinetic Energy 4419.42987277 Eh
Virial Ratio 2.00195126
Dispersion correction -0.018196874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.14893 78.92459 -0.22434
y -12.31288 11.64868 -0.66420
z -3.13658 4.84060 1.70402
μ [Debye] 4.68351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05332187 Eh
Final Single Point Energy -4428.07151875
CPCM Dielectric -0.02629348 Eh
Nuclear Repulsion 2269.8526036 Eh
Dispersion correction -0.018196874 Eh

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