GENERAL INFO

Title: Profenofos_CONF424_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395268
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 1.883442
Cl2 C13 1.719369
S3 P4 2.067861
S3 C8 1.831392
P4 O6 1.584694
P4 O7 1.481321
P4 O5 1.628833
O5 C11 1.369957
O6 C12 1.449203
C8 C9 1.516582
C8 H20 1.091822
C8 H19 1.089083
C9 C10 1.521377
C9 H22 1.091860
C9 H21 1.091612
C10 H23 1.090047
C10 H25 1.090862
C10 H24 1.090909
C11 C14 1.385298
C11 C13 1.389668
C12 H26 1.087526
C12 H27 1.090448
C12 C15 1.507904
C13 C16 1.386418
C14 C17 1.384728
C14 H28 1.081292
C15 H30 1.089270
C15 H31 1.090224
C15 H29 1.089849
C16 H32 1.081501
C16 C18 1.385857
C17 H33 1.081008
C17 C18 1.386290

Solvation input

CPCM Dielectric -0.02327025Eh

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 -4428.05425127 Eh
Nuclear Repulsion 2287.96536101 Eh
Electronic Energy -6716.01961228 Eh
One Electron Energy -10688.38453305 Eh
Two Electron Energy 3972.36492076 Eh
Potential Energy -8847.48745641 Eh
Kinetic Energy 4419.43320514 Eh
Virial Ratio 2.00195071
Dispersion correction -0.018945550 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.64089 65.78167 -0.85922
y 0.13497 -0.70691 -0.57195
z -6.71043 6.67951 -0.03092
μ [Debye] 2.62475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05425127 Eh
Final Single Point Energy -4428.07319682
CPCM Dielectric -0.02327025 Eh
Nuclear Repulsion 2287.96536101 Eh
Dispersion correction -0.018945550 Eh

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