GENERAL INFO

Title: Profenofos_CONF726_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395166
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 1.883236
Cl2 C13 1.720985
S3 P4 2.049627
S3 C8 1.838510
P4 O7 1.480226
P4 O6 1.588887
P4 O5 1.631988
O5 C11 1.373942
O6 C12 1.447501
C8 H19 1.091106
C8 C9 1.516276
C8 H20 1.088896
C9 H21 1.090345
C9 H22 1.093610
C9 C10 1.518743
C10 H25 1.090995
C10 H24 1.091687
C10 H23 1.090009
C11 C13 1.389627
C11 C14 1.384632
C12 H27 1.088490
C12 H26 1.090797
C12 C15 1.507223
C13 C16 1.386242
C14 C17 1.384523
C14 H28 1.081681
C15 H31 1.090370
C15 H29 1.090733
C15 H30 1.090481
C16 H32 1.081654
C16 C18 1.386584
C17 H33 1.081026
C17 C18 1.386117

Solvation input

CPCM Dielectric -0.02492008Eh

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 -4428.05479480 Eh
Nuclear Repulsion 2285.71569259 Eh
Electronic Energy -6713.77048739 Eh
One Electron Energy -10683.38512853 Eh
Two Electron Energy 3969.61464113 Eh
Potential Energy -8847.47523050 Eh
Kinetic Energy 4419.42043570 Eh
Virial Ratio 2.00195373
Dispersion correction -0.019530340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -61.77264 61.44274 -0.32990
y -23.97678 24.09062 0.11384
z -5.17104 6.88482 1.71378
μ [Debye] 4.44548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0547948 Eh
Final Single Point Energy -4428.07432514
CPCM Dielectric -0.02492008 Eh
Nuclear Repulsion 2285.71569259 Eh
Dispersion correction -0.019530340 Eh

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