GENERAL INFO

Title: Diafenthiuron_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342965
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 1.686599
O2 C22 1.373527
O2 C13 1.369917
N3 H32 1.008308
N3 C18 1.352484
N3 C7 1.418476
N4 C18 1.332302
N4 C10 1.471466
N4 H45 1.011729
C5 C8 1.517268
C5 C11 1.389217
C5 C7 1.403454
C6 C12 1.391365
C6 C7 1.401740
C6 C9 1.514170
C8 H28 1.093213
C8 C14 1.528244
C8 C15 1.528528
C9 C17 1.528502
C9 H29 1.090342
C9 C16 1.528218
C10 C21 1.526897
C10 C19 1.527306
C10 C20 1.526125
C11 H30 1.083149
C11 C13 1.387426
C12 H31 1.083564
C12 C13 1.381675
C14 H34 1.089686
C14 H33 1.091265
C14 H35 1.090374
C15 H37 1.089099
C15 H36 1.090609
C15 H38 1.091251
C16 H39 1.090697
C16 H40 1.091349
C16 H41 1.091120
C17 H43 1.091531
C17 H42 1.091103
C17 H44 1.090997
C19 H46 1.089372
C19 H48 1.092205
C19 H47 1.091963
C20 H50 1.091128
C20 H51 1.091847
C20 H49 1.087921
C21 H52 1.088019
C21 H53 1.091658
C21 H54 1.091115
C22 C23 1.387061
C22 C24 1.389577
C23 C25 1.388029
C23 H55 1.082500
C24 H56 1.082503
C24 C26 1.387412
C25 C27 1.387638
C25 H57 1.081944
C26 H58 1.082056
C26 C27 1.388752
C27 H59 1.081703

Solvation input

CPCM Dielectric -0.03130477Eh

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 -1478.77803056 Eh
Nuclear Repulsion 2732.60507248 Eh
Electronic Energy -4211.38310305 Eh
One Electron Energy -7448.05171765 Eh
Two Electron Energy 3236.66861460 Eh
Potential Energy -2951.79467408 Eh
Kinetic Energy 1473.01664352 Eh
Virial Ratio 2.00391128
Dispersion correction -0.035252059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.44089 20.88289 2.44200
y 1.19671 -1.38232 -0.18561
z 7.19285 -5.82272 1.37013
μ [Debye] 7.13294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77803056 Eh
Final Single Point Energy -1478.81328262
CPCM Dielectric -0.03130477 Eh
Nuclear Repulsion 2732.60507248 Eh
Dispersion correction -0.035252059 Eh

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