GENERAL INFO

Title: Profenofos_CONF215_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395323
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 1.883100
Cl2 C13 1.721654
S3 P4 2.057459
S3 C8 1.835696
P4 O5 1.631096
P4 O7 1.480363
P4 O6 1.585156
O5 C11 1.369598
O6 C12 1.453951
C8 H19 1.091110
C8 C9 1.517513
C8 H20 1.088607
C9 H21 1.092224
C9 H22 1.093140
C9 C10 1.518172
C10 H25 1.089904
C10 H23 1.091200
C10 H24 1.089928
C11 C13 1.389992
C11 C14 1.383838
C12 H26 1.090842
C12 H27 1.088200
C12 C15 1.506571
C13 C16 1.385868
C14 C17 1.384954
C14 H28 1.081868
C15 H30 1.088785
C15 H31 1.090408
C15 H29 1.089516
C16 H32 1.081523
C16 C18 1.386296
C17 H33 1.081044
C17 C18 1.386188

Solvation input

CPCM Dielectric -0.02525656Eh

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 -4428.05487009 Eh
Nuclear Repulsion 2238.14289705 Eh
Electronic Energy -6666.19776714 Eh
One Electron Energy -10589.15282158 Eh
Two Electron Energy 3922.95505444 Eh
Potential Energy -8847.48439380 Eh
Kinetic Energy 4419.42952371 Eh
Virial Ratio 2.00195169
Dispersion correction -0.017558385 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.75750 82.65686 -1.10064
y -17.23746 16.59468 -0.64278
z -0.08301 0.78115 0.69813
μ [Debye] 3.69389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05487009 Eh
Final Single Point Energy -4428.07242847
CPCM Dielectric -0.02525656 Eh
Nuclear Repulsion 2238.14289705 Eh
Dispersion correction -0.017558385 Eh

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