GENERAL INFO

Title: Benfuracarb_CONF466_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387229
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 1.654194
S1 N8 1.723358
O2 C12 1.339414
O2 C9 1.463997
O3 C24 1.345610
O3 C16 1.375931
O4 C24 1.207787
O5 C27 1.436384
O5 C25 1.324787
O6 C25 1.207775
N7 C20 1.459484
N7 C19 1.472680
N8 C24 1.358449
N8 C26 1.457114
C9 C13 1.513464
C9 C10 1.548071
C9 C14 1.517610
C10 H30 1.093757
C10 H29 1.091287
C10 C11 1.498046
C11 C15 1.382337
C11 C12 1.384958
C12 C16 1.383566
C13 H32 1.091140
C13 H31 1.090558
C13 H33 1.091407
C14 H35 1.091905
C14 H34 1.091195
C14 H36 1.090674
C15 H37 1.082773
C15 C17 1.392774
C16 C18 1.385821
C17 H38 1.081779
C17 C18 1.389728
C18 H39 1.082912
C19 C21 1.524848
C19 H40 1.091884
C19 C22 1.522792
C20 H42 1.090234
C20 H41 1.092885
C20 C23 1.517663
C21 H45 1.091739
C21 H43 1.090665
C21 H44 1.090973
C22 H46 1.091356
C22 H47 1.090099
C22 H48 1.091111
C23 H50 1.088070
C23 H49 1.094703
C23 C25 1.504250
C26 H51 1.085277
C26 H52 1.088934
C26 H53 1.089572
C27 H55 1.089054
C27 C28 1.510934
C27 H54 1.090844
C28 H58 1.090756
C28 H57 1.090322
C28 H56 1.089655

Solvation input

CPCM Dielectric -0.03565442Eh

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 -1664.20733725 Eh
Nuclear Repulsion 3110.57051476 Eh
Electronic Energy -4774.77785201 Eh
One Electron Energy -8465.27273053 Eh
Two Electron Energy 3690.49487852 Eh
Potential Energy -3322.15249635 Eh
Kinetic Energy 1657.94515910 Eh
Virial Ratio 2.00377707
Dispersion correction -0.033936633 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.23462 6.87405 0.63943
y 3.83253 -4.03712 -0.20459
z -21.89110 20.78127 -1.10983
μ [Debye] 3.29695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20733725 Eh
Final Single Point Energy -1664.24127389
CPCM Dielectric -0.03565442 Eh
Nuclear Repulsion 3110.57051476 Eh
Dispersion correction -0.033936633 Eh

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