GENERAL INFO

Title: Profenofos_CONF772_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395147
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 1.883063
Cl2 C13 1.720502
S3 P4 2.061668
S3 C8 1.838537
P4 O7 1.480941
P4 O6 1.589161
P4 O5 1.631386
O5 C11 1.373666
O6 C12 1.448721
C8 C9 1.515784
C8 H20 1.090034
C8 H19 1.088805
C9 H21 1.091938
C9 C10 1.517501
C9 H22 1.093848
C10 H25 1.090790
C10 H24 1.090220
C10 H23 1.089790
C11 C14 1.384958
C11 C13 1.389835
C12 H26 1.090686
C12 H27 1.088536
C12 C15 1.507319
C13 C16 1.387158
C14 H28 1.081217
C14 C17 1.384285
C15 H31 1.090466
C15 H30 1.090271
C15 H29 1.089753
C16 H32 1.081552
C16 C18 1.385796
C17 H33 1.080997
C17 C18 1.386393

Solvation input

CPCM Dielectric -0.02445688Eh

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 -4428.05241771 Eh
Nuclear Repulsion 2265.97365531 Eh
Electronic Energy -6694.02607302 Eh
One Electron Energy -10644.81849594 Eh
Two Electron Energy 3950.79242292 Eh
Potential Energy -8847.46969112 Eh
Kinetic Energy 4419.41727341 Eh
Virial Ratio 2.00195391
Dispersion correction -0.018803939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.03874 65.12879 -0.90995
y -21.56119 21.87954 0.31835
z -9.58262 10.63900 1.05638
μ [Debye] 3.63513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05241771 Eh
Final Single Point Energy -4428.07122165
CPCM Dielectric -0.02445688 Eh
Nuclear Repulsion 2265.97365531 Eh
Dispersion correction -0.018803939 Eh

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