GENERAL INFO

Title: Profenofos_CONF662_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395185
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 1.883579
Cl2 C13 1.720804
S3 P4 2.060638
S3 C8 1.835956
P4 O6 1.581479
P4 O5 1.637557
P4 O7 1.480887
O5 C11 1.369277
O6 C12 1.454614
C8 H19 1.088012
C8 C9 1.516948
C8 H20 1.091251
C9 H21 1.092998
C9 H22 1.091892
C9 C10 1.518722
C10 H24 1.091398
C10 H25 1.089946
C10 H23 1.090279
C11 C14 1.386095
C11 C13 1.390499
C12 H27 1.091329
C12 H26 1.087495
C12 C15 1.507549
C13 C16 1.386277
C14 C17 1.384803
C14 H28 1.081279
C15 H31 1.089643
C15 H30 1.088831
C15 H29 1.089709
C16 C18 1.385727
C16 H32 1.081445
C17 C18 1.386440
C17 H33 1.081159

Solvation input

CPCM Dielectric -0.02309291Eh

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 -4428.05479464 Eh
Nuclear Repulsion 2303.80430233 Eh
Electronic Energy -6731.85909698 Eh
One Electron Energy -10720.11400704 Eh
Two Electron Energy 3988.25491007 Eh
Potential Energy -8847.48638734 Eh
Kinetic Energy 4419.43159270 Eh
Virial Ratio 2.00195120
Dispersion correction -0.019668907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.53140 60.31291 -0.21849
y 6.64274 -6.37467 0.26807
z -6.82930 6.55549 -0.27381
μ [Debye] 1.12119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05479464 Eh
Final Single Point Energy -4428.07446355
CPCM Dielectric -0.02309291 Eh
Nuclear Repulsion 2303.80430233 Eh
Dispersion correction -0.019668907 Eh

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