GENERAL INFO

Title: Diafenthiuron_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342959
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 1.687453
O2 C13 1.370555
O2 C22 1.370809
N3 H32 1.007906
N3 C7 1.418318
N3 C18 1.343110
N4 C10 1.473328
N4 C18 1.339235
N4 H45 1.008125
C5 C11 1.389248
C5 C8 1.512706
C5 C7 1.398926
C6 C9 1.512489
C6 C12 1.391185
C6 C7 1.398057
C8 C15 1.528195
C8 H28 1.091413
C8 C14 1.526953
C9 C16 1.526750
C9 C17 1.527954
C9 H29 1.091253
C10 C19 1.531414
C10 C21 1.527244
C10 C20 1.529642
C11 C13 1.384914
C11 H30 1.083680
C12 C13 1.385130
C12 H31 1.083280
C14 H35 1.091409
C14 H33 1.090818
C14 H34 1.090994
C15 H37 1.090664
C15 H36 1.091376
C15 H38 1.091942
C16 H41 1.091788
C16 H40 1.090278
C16 H39 1.091472
C17 H42 1.091734
C17 H43 1.090950
C17 H44 1.091133
C19 H47 1.090524
C19 H48 1.090307
C19 H46 1.090292
C20 H51 1.090610
C20 H50 1.090227
C20 H49 1.090515
C21 H53 1.089284
C21 H54 1.091562
C21 H52 1.091487
C22 C23 1.389867
C22 C24 1.388269
C23 H55 1.082523
C23 C25 1.387932
C24 H56 1.082665
C24 C26 1.387418
C25 H57 1.082110
C25 C27 1.388716
C26 H58 1.082138
C26 C27 1.388036
C27 H59 1.081720

Solvation input

CPCM Dielectric -0.03951166Eh

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 -1478.77875183 Eh
Nuclear Repulsion 2712.73109715 Eh
Electronic Energy -4191.50984898 Eh
One Electron Energy -7409.79109557 Eh
Two Electron Energy 3218.28124658 Eh
Potential Energy -2951.78758697 Eh
Kinetic Energy 1473.00883514 Eh
Virial Ratio 2.00391710
Dispersion correction -0.033662848 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.07739 23.67830 -1.39909
y 1.84747 -1.62134 0.22614
z 15.39887 -11.84193 3.55695
μ [Debye] 9.73229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77875183 Eh
Final Single Point Energy -1478.81241467
CPCM Dielectric -0.03951166 Eh
Nuclear Repulsion 2712.73109715 Eh
Dispersion correction -0.033662848 Eh

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