GENERAL INFO

Title: Profenofos_CONF544_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395226
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 1.883327
Cl2 C13 1.721720
S3 P4 2.059340
S3 C8 1.836866
P4 O5 1.630416
P4 O7 1.481186
P4 O6 1.584493
O5 C11 1.367366
O6 C12 1.456404
C8 H19 1.091065
C8 C9 1.516554
C8 H20 1.088464
C9 H21 1.092626
C9 H22 1.093231
C9 C10 1.518303
C10 H25 1.089832
C10 H24 1.090370
C10 H23 1.091442
C11 C13 1.390204
C11 C14 1.385058
C12 H27 1.091394
C12 H26 1.088107
C12 C15 1.505879
C13 C16 1.385801
C14 H28 1.082176
C14 C17 1.385026
C15 H30 1.089739
C15 H29 1.089169
C15 H31 1.090381
C16 H32 1.081580
C16 C18 1.386129
C17 H33 1.080919
C17 C18 1.385521

Solvation input

CPCM Dielectric -0.02436674Eh

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 -4428.05453085 Eh
Nuclear Repulsion 2213.97324415 Eh
Electronic Energy -6642.02777500 Eh
One Electron Energy -10540.50725665 Eh
Two Electron Energy 3898.47948164 Eh
Potential Energy -8847.47484741 Eh
Kinetic Energy 4419.42031656 Eh
Virial Ratio 2.00195370
Dispersion correction -0.017199466 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -87.76588 86.47584 -1.29004
y -19.90004 19.26927 -0.63077
z -2.90551 3.03964 0.13413
μ [Debye] 3.66589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05453085 Eh
Final Single Point Energy -4428.07173032
CPCM Dielectric -0.02436674 Eh
Nuclear Repulsion 2213.97324415 Eh
Dispersion correction -0.017199466 Eh

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