GENERAL INFO

Title: Profenofos_CONF598_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395208
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 1.883912
Cl2 C13 1.720890
S3 P4 2.055615
S3 C8 1.835970
P4 O6 1.588591
P4 O7 1.480183
P4 O5 1.625743
O5 C11 1.366385
O6 C12 1.448593
C8 C9 1.516587
C8 H19 1.088580
C8 H20 1.091302
C9 C10 1.517244
C9 H21 1.093212
C9 H22 1.091927
C10 H23 1.089785
C10 H24 1.090027
C10 H25 1.091448
C11 C14 1.386130
C11 C13 1.391324
C12 H26 1.090925
C12 H27 1.090429
C12 C15 1.504500
C13 C16 1.385378
C14 C17 1.385134
C14 H28 1.082039
C15 H30 1.089814
C15 H29 1.089909
C15 H31 1.089442
C16 H32 1.081492
C16 C18 1.385681
C17 C18 1.385382
C17 H33 1.080877

Solvation input

CPCM Dielectric -0.02487948Eh

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 -4428.05589853 Eh
Nuclear Repulsion 2230.11716667 Eh
Electronic Energy -6658.17306520 Eh
One Electron Energy -10572.80940203 Eh
Two Electron Energy 3914.63633683 Eh
Potential Energy -8847.48447346 Eh
Kinetic Energy 4419.42857493 Eh
Virial Ratio 2.00195214
Dispersion correction -0.017442484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.23280 71.81335 -1.41945
y -11.07290 11.48733 0.41443
z -2.21444 2.36593 0.15149
μ [Debye] 3.77826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05589853 Eh
Final Single Point Energy -4428.07334101
CPCM Dielectric -0.02487948 Eh
Nuclear Repulsion 2230.11716667 Eh
Dispersion correction -0.017442484 Eh

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