GENERAL INFO

Title: Diafenthiuron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342954
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 1.686428
O2 C22 1.374148
O2 C13 1.368575
N3 H32 1.008329
N3 C18 1.352795
N3 C7 1.418779
N4 H45 1.012058
N4 C18 1.333092
N4 C10 1.471483
C5 C8 1.516643
C5 C7 1.403391
C5 C11 1.388590
C6 C7 1.400879
C6 C12 1.391774
C6 C9 1.513002
C8 H28 1.093479
C8 C15 1.529592
C8 C14 1.529232
C9 C16 1.528273
C9 C17 1.528010
C9 H29 1.090351
C10 C20 1.526970
C10 C19 1.527885
C10 C21 1.526744
C11 H30 1.083596
C11 C13 1.387059
C12 C13 1.383024
C12 H31 1.083286
C14 H34 1.091455
C14 H35 1.090734
C14 H33 1.091315
C15 H37 1.091223
C15 H38 1.089475
C15 H36 1.091305
C16 H39 1.091023
C16 H41 1.091261
C16 H40 1.091895
C17 H43 1.091402
C17 H44 1.091296
C17 H42 1.091100
C19 H47 1.089435
C19 H46 1.092478
C19 H48 1.092302
C20 H51 1.090947
C20 H49 1.091962
C20 H50 1.088472
C21 H52 1.091769
C21 H54 1.088525
C21 H53 1.091297
C22 C23 1.389999
C22 C24 1.387543
C23 H55 1.083232
C23 C25 1.387338
C24 H56 1.083084
C24 C26 1.388479
C25 H57 1.082458
C25 C27 1.389826
C26 H58 1.082607
C26 C27 1.388280
C27 H59 1.081860

Solvation input

CPCM Dielectric -0.03104040Eh

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 -1478.77811259 Eh
Nuclear Repulsion 2740.45755887 Eh
Electronic Energy -4219.23567145 Eh
One Electron Energy -7463.77186778 Eh
Two Electron Energy 3244.53619632 Eh
Potential Energy -2951.76907896 Eh
Kinetic Energy 1472.99096637 Eh
Virial Ratio 2.00392884
Dispersion correction -0.035521832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.70033 20.17922 2.47889
y -2.22243 1.94828 -0.27415
z 7.89830 -6.49805 1.40026
μ [Debye] 7.27007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77811259 Eh
Final Single Point Energy -1478.81363442
CPCM Dielectric -0.0310404 Eh
Nuclear Repulsion 2740.45755887 Eh
Dispersion correction -0.035521832 Eh

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