GENERAL INFO

Title: Profenofos_CONF212_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395324
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 1.882854
Cl2 C13 1.721041
S3 C8 1.835858
S3 P4 2.060645
P4 O5 1.628251
P4 O6 1.584637
P4 O7 1.478431
O5 C11 1.370510
O6 C12 1.448872
C8 H19 1.090612
C8 C9 1.516823
C8 H20 1.090871
C9 H21 1.091792
C9 C10 1.520877
C9 H22 1.090776
C10 H25 1.090989
C10 H24 1.091008
C10 H23 1.089925
C11 C14 1.383693
C11 C13 1.390026
C12 H27 1.090116
C12 C15 1.508062
C12 H26 1.087579
C13 C16 1.385000
C14 C17 1.385585
C14 H28 1.081403
C15 H31 1.090271
C15 H29 1.089680
C15 H30 1.090061
C16 C18 1.386401
C16 H32 1.081343
C17 C18 1.385814
C17 H33 1.080842

Solvation input

CPCM Dielectric -0.02727687Eh

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 -4428.05435125 Eh
Nuclear Repulsion 2240.07541297 Eh
Electronic Energy -6668.12976422 Eh
One Electron Energy -10592.45099204 Eh
Two Electron Energy 3924.32122782 Eh
Potential Energy -8847.49301430 Eh
Kinetic Energy 4419.43866305 Eh
Virial Ratio 2.00194950
Dispersion correction -0.017044120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.68903 77.73930 0.05027
y -25.10090 24.18501 -0.91589
z -9.14206 10.53789 1.39583
μ [Debye] 4.24543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05435125 Eh
Final Single Point Energy -4428.07139537
CPCM Dielectric -0.02727687 Eh
Nuclear Repulsion 2240.07541297 Eh
Dispersion correction -0.017044120 Eh

Report data Creative Commons License
This HTML file Creative Commons License