GENERAL INFO

Title: Diafenthiuron_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342975
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 1.684380
O2 C22 1.368269
O2 C13 1.363225
N3 C7 1.419155
N3 H32 1.008504
N3 C18 1.354084
N4 C18 1.333809
N4 H45 1.011382
N4 C10 1.471031
C5 C7 1.401732
C5 C11 1.391478
C5 C8 1.513691
C6 C7 1.403686
C6 C12 1.388733
C6 C9 1.517846
C8 C14 1.528377
C8 C15 1.527801
C8 H28 1.090434
C9 C17 1.528600
C9 C16 1.528669
C9 H29 1.093689
C10 C19 1.526327
C10 C20 1.527744
C10 C21 1.527014
C11 C13 1.383389
C11 H30 1.083239
C12 C13 1.387150
C12 H31 1.083707
C14 H33 1.091419
C14 H35 1.091879
C14 H34 1.091346
C15 H37 1.091023
C15 H38 1.091676
C15 H36 1.091480
C16 H41 1.089096
C16 H39 1.091719
C16 H40 1.091070
C17 H42 1.091123
C17 H44 1.089470
C17 H43 1.091578
C19 H46 1.091275
C19 H47 1.088245
C19 H48 1.091951
C20 H50 1.092613
C20 H51 1.089685
C20 H49 1.092676
C21 H52 1.088229
C21 H54 1.091928
C21 H53 1.091331
C22 C24 1.387626
C22 C23 1.390219
C23 H55 1.082687
C23 C25 1.387503
C24 C26 1.387482
C24 H56 1.082812
C25 C27 1.388512
C25 H57 1.082434
C26 H58 1.082359
C26 C27 1.387797
C27 H59 1.082074

Solvation input

CPCM Dielectric -0.02696889Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1478.79442342 Eh
Nuclear Repulsion 2751.49550720 Eh
Electronic Energy -4230.28993061 Eh
One Electron Energy -7485.68391858 Eh
Two Electron Energy 3255.39398797 Eh
Potential Energy -2951.80479584 Eh
Kinetic Energy 1473.01037243 Eh
Virial Ratio 2.00392669
Dispersion correction -0.035650110 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.12230 17.63968 2.51738
y 6.46530 -6.23677 0.22853
z 8.59240 -7.27866 1.31374
μ [Debye] 7.24093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.79442342 Eh
Final Single Point Energy -1478.83007353
CPCM Dielectric -0.02696889 Eh
Nuclear Repulsion 2751.4955072 Eh
Dispersion correction -0.035650110 Eh

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