GENERAL INFO

Title: Profenofos_CONF882_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395103
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 1.882997
Cl2 C13 1.720520
S3 P4 2.060610
S3 C8 1.840294
P4 O7 1.478206
P4 O6 1.587099
P4 O5 1.622007
O5 C11 1.369708
O6 C12 1.448925
C8 C9 1.519061
C8 H19 1.088891
C8 H20 1.087704
C9 H21 1.092472
C9 H22 1.092693
C9 C10 1.519777
C10 H25 1.090696
C10 H24 1.089901
C10 H23 1.090771
C11 C14 1.384797
C11 C13 1.390080
C12 H26 1.091101
C12 C15 1.505232
C12 H27 1.090598
C13 C16 1.386045
C14 C17 1.384718
C14 H28 1.081053
C15 H29 1.089651
C15 H31 1.089831
C15 H30 1.089760
C16 H32 1.081490
C16 C18 1.386226
C17 C18 1.386129
C17 H33 1.081093

Solvation input

CPCM Dielectric -0.02676319Eh

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 -4428.05565550 Eh
Nuclear Repulsion 2254.79487511 Eh
Electronic Energy -6682.85053060 Eh
One Electron Energy -10621.73379062 Eh
Two Electron Energy 3938.88326001 Eh
Potential Energy -8847.48109936 Eh
Kinetic Energy 4419.42544386 Eh
Virial Ratio 2.00195279
Dispersion correction -0.017056676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.86827 67.60733 -0.26094
y -6.78327 6.14450 -0.63878
z -7.30824 9.01460 1.70636
μ [Debye] 4.67843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0556555 Eh
Final Single Point Energy -4428.07271217
CPCM Dielectric -0.02676319 Eh
Nuclear Repulsion 2254.79487511 Eh
Dispersion correction -0.017056676 Eh

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