GENERAL INFO

Title: Diafenthiuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342957
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 1.683964
O2 C22 1.372306
O2 C13 1.367663
N3 H32 1.008571
N3 C7 1.419641
N3 C18 1.353593
N4 H45 1.011673
N4 C18 1.333974
N4 C10 1.470494
C5 C11 1.388195
C5 C8 1.511712
C5 C7 1.402036
C6 C9 1.512618
C6 C12 1.390216
C6 C7 1.401450
C8 C15 1.527568
C8 C14 1.528423
C8 H28 1.091099
C9 C16 1.527191
C9 C17 1.529122
C9 H29 1.090937
C10 C20 1.526167
C10 C21 1.527800
C10 C19 1.526710
C11 C13 1.384954
C11 H30 1.083643
C12 C13 1.385594
C12 H31 1.083210
C14 H34 1.091309
C14 H35 1.091120
C14 H33 1.091625
C15 H37 1.090625
C15 H38 1.091238
C15 H36 1.090925
C16 H39 1.091405
C16 H41 1.090507
C16 H40 1.091041
C17 H43 1.091675
C17 H42 1.091067
C17 H44 1.091418
C19 H48 1.091595
C19 H47 1.090966
C19 H46 1.088168
C20 H49 1.091555
C20 H50 1.091038
C20 H51 1.088100
C21 H53 1.089283
C21 H54 1.092421
C21 H52 1.092558
C22 C24 1.389603
C22 C23 1.387372
C23 C25 1.387435
C23 H55 1.082699
C24 H56 1.082682
C24 C26 1.387401
C25 H57 1.082048
C25 C27 1.387843
C26 C27 1.388736
C26 H58 1.082070
C27 H59 1.081679

Solvation input

CPCM Dielectric -0.03199143Eh

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 -1478.77950693 Eh
Nuclear Repulsion 2741.03511801 Eh
Electronic Energy -4219.81462495 Eh
One Electron Energy -7464.59864899 Eh
Two Electron Energy 3244.78402405 Eh
Potential Energy -2951.80230468 Eh
Kinetic Energy 1473.02279774 Eh
Virial Ratio 2.00390809
Dispersion correction -0.034712089 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80814 14.42245 2.61431
y 2.44051 -2.33211 0.10840
z 11.33376 -10.00795 1.32581
μ [Debye] 7.45581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77950693 Eh
Final Single Point Energy -1478.81421902
CPCM Dielectric -0.03199143 Eh
Nuclear Repulsion 2741.03511801 Eh
Dispersion correction -0.034712089 Eh

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