GENERAL INFO

Title: Profenofos_CONF217_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395321
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 1.883106
Cl2 C13 1.721639
S3 P4 2.057720
S3 C8 1.835681
P4 O5 1.631055
P4 O7 1.480337
P4 O6 1.585255
O5 C11 1.369642
O6 C12 1.453978
C8 H19 1.091113
C8 C9 1.517490
C8 H20 1.088600
C9 H21 1.092181
C9 H22 1.093077
C9 C10 1.518034
C10 H25 1.089899
C10 H23 1.091127
C10 H24 1.089846
C11 C13 1.390007
C11 C14 1.383839
C12 H26 1.090732
C12 H27 1.088141
C12 C15 1.506479
C13 C16 1.385858
C14 C17 1.384950
C14 H28 1.081870
C15 H29 1.088698
C15 H30 1.090381
C15 H31 1.089440
C16 H32 1.081509
C16 C18 1.386284
C17 H33 1.081044
C17 C18 1.386185

Solvation input

CPCM Dielectric -0.02522312Eh

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 -4428.05485836 Eh
Nuclear Repulsion 2238.29609381 Eh
Electronic Energy -6666.35095217 Eh
One Electron Energy -10589.46139195 Eh
Two Electron Energy 3923.11043978 Eh
Potential Energy -8847.48566408 Eh
Kinetic Energy 4419.43080572 Eh
Virial Ratio 2.00195139
Dispersion correction -0.017552501 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -83.68229 82.58610 -1.09619
y -17.32658 16.68071 -0.64587
z -0.04671 0.74118 0.69447
μ [Debye] 3.68436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05485836 Eh
Final Single Point Energy -4428.07241086
CPCM Dielectric -0.02522312 Eh
Nuclear Repulsion 2238.29609381 Eh
Dispersion correction -0.017552501 Eh

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