GENERAL INFO

Title: Diafenthiuron_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342967
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 1.684050
O2 C22 1.369679
O2 C13 1.363271
N3 H32 1.008576
N3 C18 1.354551
N3 C7 1.419200
N4 C18 1.333757
N4 C10 1.471258
N4 H45 1.011391
C5 C8 1.517444
C5 C7 1.404073
C5 C11 1.388589
C6 C7 1.401384
C6 C12 1.391677
C6 C9 1.513420
C8 H28 1.093805
C8 C15 1.528888
C8 C14 1.528615
C9 C16 1.528299
C9 C17 1.527815
C9 H29 1.090544
C10 C20 1.526799
C10 C19 1.527820
C10 C21 1.526805
C11 H30 1.083704
C11 C13 1.387399
C12 C13 1.383165
C12 H31 1.083141
C14 H34 1.091682
C14 H35 1.089842
C14 H33 1.091033
C15 H37 1.090983
C15 H38 1.089085
C15 H36 1.091829
C16 H39 1.091108
C16 H41 1.091649
C16 H40 1.091953
C17 H43 1.091702
C17 H44 1.091348
C17 H42 1.091361
C19 H47 1.089669
C19 H46 1.092692
C19 H48 1.092637
C20 H51 1.091449
C20 H49 1.092134
C20 H50 1.088371
C21 H52 1.091985
C21 H54 1.088574
C21 H53 1.091509
C22 C23 1.389886
C22 C24 1.386821
C23 H55 1.083056
C23 C25 1.387019
C24 H56 1.082864
C24 C26 1.388234
C25 H57 1.082430
C25 C27 1.389189
C26 C27 1.387474
C26 H58 1.082473
C27 H59 1.082110

Solvation input

CPCM Dielectric -0.02660682Eh

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 -1478.79469740 Eh
Nuclear Repulsion 2739.70309470 Eh
Electronic Energy -4218.49779210 Eh
One Electron Energy -7462.30011985 Eh
Two Electron Energy 3243.80232775 Eh
Potential Energy -2951.80176669 Eh
Kinetic Energy 1473.00706929 Eh
Virial Ratio 2.00392912
Dispersion correction -0.035486663 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.60872 20.01745 2.40872
y -1.93535 1.72177 -0.21358
z 7.85973 -6.52750 1.33222
μ [Debye] 7.01756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.7946974 Eh
Final Single Point Energy -1478.83018406
CPCM Dielectric -0.02660682 Eh
Nuclear Repulsion 2739.7030947 Eh
Dispersion correction -0.035486663 Eh

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