GENERAL INFO

Title: Diafenthiuron_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342962
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 1.685244
O2 C13 1.367922
O2 C22 1.373800
N3 C18 1.353744
N3 H32 1.007740
N3 C7 1.418683
N4 H45 1.011987
N4 C18 1.333373
N4 C10 1.471732
C5 C7 1.401863
C5 C11 1.390349
C5 C8 1.512962
C6 C9 1.516611
C6 C12 1.390027
C6 C7 1.402854
C8 C14 1.526906
C8 H28 1.090195
C8 C15 1.528234
C9 H29 1.093264
C9 C17 1.528595
C9 C16 1.528466
C10 C19 1.526758
C10 C20 1.527689
C10 C21 1.527288
C11 C13 1.382628
C11 H30 1.083755
C12 H31 1.083056
C12 C13 1.387582
C14 H33 1.090957
C14 H34 1.090989
C14 H35 1.091510
C15 H37 1.090751
C15 H38 1.091381
C15 H36 1.091060
C16 H40 1.089620
C16 H41 1.091277
C16 H39 1.090872
C17 H42 1.090613
C17 H43 1.090933
C17 H44 1.089740
C19 H48 1.091824
C19 H46 1.090971
C19 H47 1.088488
C20 H51 1.092001
C20 H49 1.089429
C20 H50 1.092518
C21 H54 1.091425
C21 H53 1.091020
C21 H52 1.088063
C22 C24 1.389689
C22 C23 1.387385
C23 H55 1.082987
C23 C25 1.388194
C24 C26 1.387282
C24 H56 1.083057
C25 H57 1.082421
C25 C27 1.388346
C26 C27 1.389468
C26 H58 1.082406
C27 H59 1.081737

Solvation input

CPCM Dielectric -0.03145814Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1478.77783645 Eh
Nuclear Repulsion 2741.42739108 Eh
Electronic Energy -4220.20522753 Eh
One Electron Energy -7465.60112165 Eh
Two Electron Energy 3245.39589411 Eh
Potential Energy -2951.78375362 Eh
Kinetic Energy 1473.00591716 Eh
Virial Ratio 2.00391846
Dispersion correction -0.035259145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.24612 18.91096 2.66484
y 3.86081 -3.50224 0.35857
z 9.68817 -8.38366 1.30451
μ [Debye] 7.59640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77783645 Eh
Final Single Point Energy -1478.8130956
CPCM Dielectric -0.03145814 Eh
Nuclear Repulsion 2741.42739108 Eh
Dispersion correction -0.035259145 Eh

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