GENERAL INFO

Title: Profenofos_CONF711_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395172
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 1.882844
Cl2 C13 1.720988
S3 P4 2.059205
S3 C8 1.840150
P4 O7 1.480885
P4 O6 1.583096
P4 O5 1.630589
O5 C11 1.371504
O6 C12 1.453052
C8 H19 1.088758
C8 C9 1.515828
C8 H20 1.090685
C9 H21 1.093547
C9 H22 1.090814
C9 C10 1.518531
C10 H25 1.089948
C10 H23 1.090858
C10 H24 1.091375
C11 C13 1.389980
C11 C14 1.384245
C12 H27 1.091004
C12 H26 1.088168
C12 C15 1.506728
C13 C16 1.385740
C14 C17 1.384993
C14 H28 1.081734
C15 H29 1.089867
C15 H31 1.089230
C15 H30 1.090077
C16 H32 1.081587
C16 C18 1.386218
C17 H33 1.080990
C17 C18 1.386125

Solvation input

CPCM Dielectric -0.02484543Eh

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 -4428.05402275 Eh
Nuclear Repulsion 2245.83127387 Eh
Electronic Energy -6673.88529662 Eh
One Electron Energy -10604.57617924 Eh
Two Electron Energy 3930.69088263 Eh
Potential Energy -8847.48621716 Eh
Kinetic Energy 4419.43219441 Eh
Virial Ratio 2.00195089
Dispersion correction -0.017029747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -72.27893 71.28742 -0.99151
y -8.64351 8.10271 -0.54080
z -3.56074 4.16680 0.60606
μ [Debye] 3.25793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05402275 Eh
Final Single Point Energy -4428.07105249
CPCM Dielectric -0.02484543 Eh
Nuclear Repulsion 2245.83127387 Eh
Dispersion correction -0.017029747 Eh

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