GENERAL INFO

Title: Profenofos_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395168
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 1.882918
Cl2 C13 1.721875
S3 P4 2.067907
S3 C8 1.836182
P4 O7 1.478261
P4 O5 1.624080
P4 O6 1.578779
O5 C11 1.361831
O6 C12 1.446353
C8 H19 1.091238
C8 C9 1.516715
C8 H20 1.088570
C9 H21 1.092197
C9 H22 1.093284
C9 C10 1.518296
C10 H23 1.089976
C10 H24 1.091556
C10 H25 1.090940
C11 C13 1.392470
C11 C14 1.387257
C12 H27 1.091858
C12 H26 1.088934
C12 C15 1.506667
C13 C16 1.384153
C14 C17 1.385830
C14 H28 1.080994
C15 H30 1.089302
C15 H29 1.090116
C15 H31 1.089693
C16 H32 1.081409
C16 C18 1.385771
C17 H33 1.081124
C17 C18 1.384628

Solvation input

CPCM Dielectric -0.02579584Eh

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 -4428.05492540 Eh
Nuclear Repulsion 2220.01604104 Eh
Electronic Energy -6648.07096645 Eh
One Electron Energy -10551.92454136 Eh
Two Electron Energy 3903.85357491 Eh
Potential Energy -8847.47186582 Eh
Kinetic Energy 4419.41694041 Eh
Virial Ratio 2.00195455
Dispersion correction -0.017346762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.35001 84.15814 -1.19187
y -16.16222 15.17780 -0.98442
z -1.31914 2.86139 1.54225
μ [Debye] 5.55030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0549254 Eh
Final Single Point Energy -4428.07227216
CPCM Dielectric -0.02579584 Eh
Nuclear Repulsion 2220.01604104 Eh
Dispersion correction -0.017346762 Eh

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