GENERAL INFO

Title: Profenofos_CONF842_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395114
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 1.883425
Cl2 C13 1.720628
S3 P4 2.066104
S3 C8 1.838897
P4 O5 1.626009
P4 O7 1.477877
P4 O6 1.579872
O5 C11 1.370677
O6 C12 1.447518
C8 H20 1.090007
C8 C9 1.519371
C8 H19 1.088871
C9 H21 1.092429
C9 C10 1.521480
C9 H22 1.091970
C10 H25 1.089863
C10 H24 1.090760
C10 H23 1.090774
C11 C13 1.389287
C11 C14 1.384399
C12 C15 1.505888
C12 H26 1.091713
C12 H27 1.088716
C13 C16 1.385520
C14 H28 1.081523
C14 C17 1.385059
C15 H29 1.090307
C15 H30 1.090083
C15 H31 1.089852
C16 C18 1.386366
C16 H32 1.081563
C17 C18 1.386434
C17 H33 1.081121

Solvation input

CPCM Dielectric -0.02677319Eh

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 -4428.05575456 Eh
Nuclear Repulsion 2226.21742661 Eh
Electronic Energy -6654.27318117 Eh
One Electron Energy -10564.59157608 Eh
Two Electron Energy 3910.31839491 Eh
Potential Energy -8847.48810203 Eh
Kinetic Energy 4419.43234747 Eh
Virial Ratio 2.00195125
Dispersion correction -0.016324783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -84.79510 83.58907 -1.20603
y -12.74963 12.61509 -0.13455
z -0.53794 1.94158 1.40364
μ [Debye] 4.71626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05575456 Eh
Final Single Point Energy -4428.07207934
CPCM Dielectric -0.02677319 Eh
Nuclear Repulsion 2226.21742661 Eh
Dispersion correction -0.016324783 Eh

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