GENERAL INFO

Title: Diafenthiuron_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342955
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 1.685292
O2 C22 1.372221
O2 C13 1.369464
N3 H32 1.008538
N3 C7 1.418997
N3 C18 1.353791
N4 H45 1.011614
N4 C18 1.333180
N4 C10 1.470988
C5 C11 1.389053
C5 C8 1.512321
C5 C7 1.401831
C6 C12 1.390342
C6 C9 1.513019
C6 C7 1.401375
C8 C15 1.526721
C8 C14 1.528027
C8 H28 1.091125
C9 C16 1.526776
C9 C17 1.528418
C9 H29 1.090792
C10 C19 1.525860
C10 C20 1.527596
C10 C21 1.526094
C11 C13 1.384678
C11 H30 1.083660
C12 H31 1.083318
C12 C13 1.385574
C14 H34 1.091538
C14 H35 1.091232
C14 H33 1.091763
C15 H37 1.090745
C15 H38 1.091210
C15 H36 1.091396
C16 H39 1.091325
C16 H41 1.090784
C16 H40 1.091280
C17 H44 1.091711
C17 H43 1.091354
C17 H42 1.091640
C19 H46 1.091856
C19 H47 1.091246
C19 H48 1.088000
C20 H49 1.089653
C20 H50 1.092334
C20 H51 1.092536
C21 H54 1.091808
C21 H53 1.091302
C21 H52 1.088517
C22 C23 1.387258
C22 C24 1.389700
C23 C25 1.387793
C23 H55 1.082460
C24 H56 1.082402
C24 C26 1.387644
C25 C27 1.387802
C25 H57 1.081966
C26 C27 1.388587
C26 H58 1.082015
C27 H59 1.081612

Solvation input

CPCM Dielectric -0.03207005Eh

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 -1478.77939888 Eh
Nuclear Repulsion 2742.81742148 Eh
Electronic Energy -4221.59682035 Eh
One Electron Energy -7468.13458019 Eh
Two Electron Energy 3246.53775984 Eh
Potential Energy -2951.79791419 Eh
Kinetic Energy 1473.01851531 Eh
Virial Ratio 2.00391094
Dispersion correction -0.034765041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.63746 14.23157 2.59411
y 2.57174 -2.36315 0.20859
z 11.40055 -10.12569 1.27485
μ [Debye] 7.36604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1478.77939888 Eh
Final Single Point Energy -1478.81416392
CPCM Dielectric -0.03207005 Eh
Nuclear Repulsion 2742.81742148 Eh
Dispersion correction -0.034765041 Eh

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