GENERAL INFO

Title: Profenofos_CONF794_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395134
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 1.883788
Cl2 C13 1.720532
S3 P4 2.051841
S3 C8 1.838590
P4 O7 1.480948
P4 O6 1.588446
P4 O5 1.630955
O5 C11 1.372500
O6 C12 1.449003
C8 H19 1.088403
C8 H20 1.091455
C8 C9 1.516463
C9 C10 1.518234
C9 H21 1.093433
C9 H22 1.089811
C10 H25 1.090450
C10 H24 1.089951
C10 H23 1.091446
C11 C13 1.389183
C11 C14 1.384344
C12 H26 1.090135
C12 H27 1.088280
C12 C15 1.507075
C13 C16 1.385824
C14 H28 1.081874
C14 C17 1.385071
C15 H29 1.089989
C15 H31 1.090546
C15 H30 1.090543
C16 C18 1.386158
C16 H32 1.081344
C17 C18 1.386686
C17 H33 1.081177

Solvation input

CPCM Dielectric -0.02501082Eh

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 -4428.05415318 Eh
Nuclear Repulsion 2292.14213554 Eh
Electronic Energy -6720.19628872 Eh
One Electron Energy -10696.06974733 Eh
Two Electron Energy 3975.87345862 Eh
Potential Energy -8847.47272130 Eh
Kinetic Energy 4419.41856812 Eh
Virial Ratio 2.00195401
Dispersion correction -0.020056479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -65.57518 65.56008 -0.01510
y -22.50788 22.01965 -0.48823
z -3.48123 5.15526 1.67403
μ [Debye] 4.43248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05415318 Eh
Final Single Point Energy -4428.07420966
CPCM Dielectric -0.02501082 Eh
Nuclear Repulsion 2292.14213554 Eh
Dispersion correction -0.020056479 Eh

Report data Creative Commons License
This HTML file Creative Commons License