GENERAL INFO

Title: Profenofos_CONF911_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395090
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 1.883370
Cl2 C13 1.720611
S3 P4 2.056717
S3 C8 1.838188
P4 O7 1.482557
P4 O5 1.628707
P4 O6 1.585213
O5 C11 1.371751
O6 C12 1.452838
C8 H20 1.090788
C8 H19 1.091293
C8 C9 1.516004
C9 H21 1.090571
C9 C10 1.521596
C9 H22 1.091686
C10 H24 1.091031
C10 H23 1.089970
C10 H25 1.091258
C11 C14 1.384918
C11 C13 1.389922
C12 H26 1.088211
C12 C15 1.506991
C12 H27 1.090890
C13 C16 1.386073
C14 C17 1.384997
C14 H28 1.081313
C15 H29 1.089602
C15 H31 1.090348
C15 H30 1.089836
C16 H32 1.081615
C16 C18 1.385968
C17 H33 1.081132
C17 C18 1.386576

Solvation input

CPCM Dielectric -0.02536024Eh

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 -4428.05458615 Eh
Nuclear Repulsion 2217.82893998 Eh
Electronic Energy -6645.88352613 Eh
One Electron Energy -10548.48823546 Eh
Two Electron Energy 3902.60470933 Eh
Potential Energy -8847.47455298 Eh
Kinetic Energy 4419.41996684 Eh
Virial Ratio 2.00195379
Dispersion correction -0.016274012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.51889 84.98378 -1.53511
y -12.22973 12.42389 0.19417
z -9.78698 9.46945 -0.31753
μ [Debye] 4.01498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05458615 Eh
Final Single Point Energy -4428.07086016
CPCM Dielectric -0.02536024 Eh
Nuclear Repulsion 2217.82893998 Eh
Dispersion correction -0.016274012 Eh

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