GENERAL INFO

Title: Profenofos_CONF535_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395229
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 1.882847
Cl2 C13 1.721907
S3 C8 1.833225
S3 P4 2.064530
P4 O6 1.580708
P4 O7 1.480456
P4 O5 1.635624
O5 C11 1.367881
O6 C12 1.452224
C8 C9 1.516134
C8 H20 1.091441
C8 H19 1.089004
C9 H22 1.091964
C9 H21 1.091498
C9 C10 1.521485
C10 H23 1.090037
C10 H24 1.091119
C10 H25 1.091078
C11 C14 1.384150
C11 C13 1.390140
C12 H27 1.090502
C12 H26 1.087774
C12 C15 1.507794
C13 C16 1.385287
C14 C17 1.385092
C14 H28 1.082029
C15 H30 1.090161
C15 H31 1.089244
C15 H29 1.089800
C16 H32 1.081494
C16 C18 1.386547
C17 H33 1.081104
C17 C18 1.386215

Solvation input

CPCM Dielectric -0.02450255Eh

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 -4428.05489307 Eh
Nuclear Repulsion 2270.11435039 Eh
Electronic Energy -6698.16924346 Eh
One Electron Energy -10652.84321345 Eh
Two Electron Energy 3954.67396998 Eh
Potential Energy -8847.48312320 Eh
Kinetic Energy 4419.42823013 Eh
Virial Ratio 2.00195199
Dispersion correction -0.018353360 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.79839 62.48193 -0.31646
y -5.48415 4.97638 -0.50777
z -3.50624 4.37004 0.86379
μ [Debye] 2.67085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05489307 Eh
Final Single Point Energy -4428.07324643
CPCM Dielectric -0.02450255 Eh
Nuclear Repulsion 2270.11435039 Eh
Dispersion correction -0.018353360 Eh

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