GENERAL INFO

Title: Diafenthiuron_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342973
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H32N2OS
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
S1 C18 1.684266
O2 C22 1.369092
O2 C13 1.362425
N3 C7 1.419247
N3 H32 1.008545
N3 C18 1.354327
N4 H45 1.011365
N4 C18 1.334173
N4 C10 1.471567
C5 C7 1.401607
C5 C8 1.513777
C5 C11 1.391682
C6 C7 1.404213
C6 C12 1.388135
C6 C9 1.517578
C8 C14 1.528063
C8 C15 1.527953
C8 H28 1.090643
C9 C17 1.528741
C9 C16 1.528617
C9 H29 1.093646
C10 C21 1.526575
C10 C19 1.527566
C10 C20 1.527337
C11 C13 1.383382
C11 H30 1.083237
C12 H31 1.083767
C12 C13 1.387550
C14 H35 1.091350
C14 H34 1.091849
C14 H33 1.091379
C15 H36 1.091084
C15 H37 1.091718
C15 H38 1.091479
C16 H40 1.088828
C16 H39 1.091059
C16 H41 1.091663
C17 H43 1.091054
C17 H42 1.089678
C17 H44 1.091594
C19 H46 1.089713
C19 H47 1.092638
C19 H48 1.092590
C20 H50 1.088213
C20 H49 1.091743
C20 H51 1.091282
C21 H54 1.091282
C21 H53 1.091903
C21 H52 1.088454
C22 C23 1.387162
C22 C24 1.390087
C23 C25 1.387864
C23 H55 1.082881
C24 H56 1.082940
C24 C26 1.387292
C25 H57 1.082379
C25 C27 1.387696
C26 C27 1.388878
C26 H58 1.082460
C27 H59 1.082071

Solvation input

CPCM Dielectric -0.02689166Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1478.79448745 Eh
Nuclear Repulsion 2749.77034988 Eh
Electronic Energy -4228.56483733 Eh
One Electron Energy -7482.29029171 Eh
Two Electron Energy 3253.72545438 Eh
Potential Energy -2951.80060181 Eh
Kinetic Energy 1473.00611435 Eh
Virial Ratio 2.00392963
Dispersion correction -0.035575461 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.85907 17.44368 2.58461
y 5.71391 -5.69240 0.02151
z 9.49105 -8.21365 1.27740
μ [Debye] 7.32833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.79448745 Eh
Final Single Point Energy -1478.83006291
CPCM Dielectric -0.02689166 Eh
Nuclear Repulsion 2749.77034988 Eh
Dispersion correction -0.035575461 Eh

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