GENERAL INFO

Title: Diafenthiuron_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342964
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 1.685850
O2 C13 1.369437
O2 C22 1.373912
N3 H32 1.008189
N3 C18 1.353020
N3 C7 1.418270
N4 C10 1.471824
N4 C18 1.332661
N4 H45 1.011780
C5 C8 1.517448
C5 C7 1.403562
C5 C11 1.389062
C6 C9 1.513339
C6 C12 1.391597
C6 C7 1.401372
C8 H28 1.093331
C8 C15 1.528740
C8 C14 1.528212
C9 C16 1.527867
C9 C17 1.527737
C9 H29 1.090374
C10 C20 1.526417
C10 C21 1.527170
C10 C19 1.525984
C11 C13 1.386384
C11 H30 1.083488
C12 C13 1.382594
C12 H31 1.083303
C14 H33 1.091229
C14 H34 1.089604
C14 H35 1.090514
C15 H37 1.090593
C15 H38 1.089201
C15 H36 1.091391
C16 H39 1.091447
C16 H41 1.090763
C16 H40 1.091191
C17 H42 1.091547
C17 H44 1.091156
C17 H43 1.091354
C19 H48 1.091847
C19 H47 1.091089
C19 H46 1.088113
C20 H51 1.088062
C20 H50 1.091084
C20 H49 1.091703
C21 H52 1.089421
C21 H53 1.092107
C21 H54 1.092308
C22 C23 1.389898
C22 C24 1.387102
C23 C25 1.387438
C23 H55 1.082445
C24 H56 1.082530
C24 C26 1.388234
C25 C27 1.388936
C25 H57 1.082060
C26 H58 1.082078
C26 C27 1.387817
C27 H59 1.081648

Solvation input

CPCM Dielectric -0.03166127Eh

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 -1478.77798812 Eh
Nuclear Repulsion 2755.60109327 Eh
Electronic Energy -4234.37908139 Eh
One Electron Energy -7493.83204864 Eh
Two Electron Energy 3259.45296725 Eh
Potential Energy -2951.79068952 Eh
Kinetic Energy 1473.01270140 Eh
Virial Ratio 2.00391394
Dispersion correction -0.035738579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.15673 17.75192 2.59519
y 0.02466 -0.02573 -0.00107
z 10.34970 -8.94347 1.40622
μ [Debye] 7.50261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77798812 Eh
Final Single Point Energy -1478.8137267
CPCM Dielectric -0.03166127 Eh
Nuclear Repulsion 2755.60109327 Eh
Dispersion correction -0.035738579 Eh

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