GENERAL INFO

Title: Profenofos_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395306
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 1.883119
Cl2 C13 1.721685
S3 P4 2.064946
S3 C8 1.835024
P4 O7 1.481264
P4 O6 1.586445
P4 O5 1.627697
O5 C11 1.368653
O6 C12 1.447715
C8 C9 1.516210
C8 H19 1.088102
C8 H20 1.091614
C9 H21 1.093577
C9 H22 1.092493
C9 C10 1.517896
C10 H23 1.089949
C10 H24 1.090699
C10 H25 1.091381
C11 C13 1.389963
C11 C14 1.384149
C12 H26 1.092336
C12 H27 1.087983
C12 C15 1.507550
C13 C16 1.385676
C14 H28 1.082201
C14 C17 1.385270
C15 H30 1.089884
C15 H31 1.089034
C15 H29 1.090372
C16 H32 1.081353
C16 C18 1.385774
C17 H33 1.081095
C17 C18 1.386716

Solvation input

CPCM Dielectric -0.02664835Eh

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 -4428.05381983 Eh
Nuclear Repulsion 2263.80998481 Eh
Electronic Energy -6691.86380463 Eh
One Electron Energy -10640.52621209 Eh
Two Electron Energy 3948.66240746 Eh
Potential Energy -8847.48023966 Eh
Kinetic Energy 4419.42641983 Eh
Virial Ratio 2.00195215
Dispersion correction -0.018004857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.45968 69.25267 -1.20702
y -12.39935 11.21872 -1.18063
z -0.27082 0.51604 0.24523
μ [Debye] 4.33666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05381983 Eh
Final Single Point Energy -4428.07182469
CPCM Dielectric -0.02664835 Eh
Nuclear Repulsion 2263.80998481 Eh
Dispersion correction -0.018004857 Eh

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