GENERAL INFO

Title: Benfuracarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387204
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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 N7 1.660399
S1 N8 1.724911
O2 C12 1.341141
O2 C9 1.465935
O3 C24 1.345112
O3 C16 1.377482
O4 C24 1.211018
O5 C25 1.323954
O5 C27 1.439303
O6 C25 1.211024
N7 C20 1.462268
N7 C19 1.475713
N8 C24 1.356961
N8 C26 1.458803
C9 C13 1.512759
C9 C14 1.517531
C9 C10 1.546720
C10 H29 1.090764
C10 C11 1.497385
C10 H30 1.093464
C11 C12 1.385566
C11 C15 1.381953
C12 C16 1.384469
C13 H33 1.090517
C13 H32 1.090075
C13 H31 1.091139
C14 H34 1.090312
C14 H36 1.091613
C14 H35 1.090882
C15 H37 1.082445
C15 C17 1.393122
C16 C18 1.386427
C17 C18 1.389622
C17 H38 1.081341
C18 H39 1.082632
C19 C22 1.522581
C19 H40 1.091550
C19 C21 1.524615
C20 C23 1.521823
C20 H42 1.089659
C20 H41 1.092099
C21 H45 1.091505
C21 H43 1.089977
C21 H44 1.090565
C22 H48 1.089856
C22 H46 1.090606
C22 H47 1.091240
C23 C25 1.501252
C23 H50 1.094705
C23 H49 1.089452
C26 H51 1.085629
C26 H52 1.089735
C26 H53 1.089598
C27 C28 1.506827
C27 H55 1.091786
C27 H54 1.091898
C28 H56 1.090163
C28 H58 1.090346
C28 H57 1.089756

Solvation input

CPCM Dielectric -0.04298353Eh

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 -1664.19733767 Eh
Nuclear Repulsion 3233.30481776 Eh
Electronic Energy -4897.50215543 Eh
One Electron Energy -8711.48325994 Eh
Two Electron Energy 3813.98110451 Eh
Potential Energy -3322.11312820 Eh
Kinetic Energy 1657.91579053 Eh
Virial Ratio 2.00378882
Dispersion correction -0.038521050 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.83158 3.05704 0.22546
y -0.19279 0.84590 0.65310
z -19.64257 18.57288 -1.06969
μ [Debye] 3.23679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19733767 Eh
Final Single Point Energy -1664.23585872
CPCM Dielectric -0.04298353 Eh
Nuclear Repulsion 3233.30481776 Eh
Dispersion correction -0.038521050 Eh

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