GENERAL INFO

Title: Benfuracarb_CONF303_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387240
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 1.654179
S1 N8 1.723342
O2 C12 1.341619
O2 C9 1.462396
O3 C16 1.375795
O3 C24 1.346150
O4 C24 1.207979
O5 C27 1.436677
O5 C25 1.324357
O6 C25 1.208371
N7 C20 1.460209
N7 C19 1.471835
N8 C24 1.357507
N8 C26 1.457317
C9 C14 1.519424
C9 C10 1.545988
C9 C13 1.511719
C10 H30 1.094237
C10 H29 1.090895
C10 C11 1.498975
C11 C12 1.385925
C11 C15 1.381981
C12 C16 1.383070
C13 H31 1.090476
C13 H32 1.091023
C13 H33 1.091471
C14 H36 1.090678
C14 H35 1.092049
C14 H34 1.091064
C15 H37 1.082747
C15 C17 1.393480
C16 C18 1.386166
C17 H38 1.081748
C17 C18 1.389477
C18 H39 1.082977
C19 C22 1.522708
C19 H40 1.092079
C19 C21 1.525394
C20 H42 1.090293
C20 H41 1.092441
C20 C23 1.521565
C21 H45 1.091911
C21 H44 1.090958
C21 H43 1.091215
C22 H47 1.090470
C22 H48 1.091142
C22 H46 1.091430
C23 C25 1.504699
C23 H49 1.093139
C23 H50 1.088320
C26 H51 1.091182
C26 H52 1.086450
C26 H53 1.089299
C27 H54 1.089177
C27 H55 1.090997
C27 C28 1.511339
C28 H58 1.090875
C28 H56 1.090468
C28 H57 1.089944

Solvation input

CPCM Dielectric -0.03515640Eh

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 -1664.20661825 Eh
Nuclear Repulsion 3134.61483383 Eh
Electronic Energy -4798.82145207 Eh
One Electron Energy -8513.33735117 Eh
Two Electron Energy 3714.51589909 Eh
Potential Energy -3322.14203927 Eh
Kinetic Energy 1657.93542102 Eh
Virial Ratio 2.00378253
Dispersion correction -0.035248614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.47126 14.53741 0.06615
y 1.45263 -1.86496 -0.41233
z -17.64577 16.79160 -0.85417
μ [Debye] 2.41671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20661825 Eh
Final Single Point Energy -1664.24186686
CPCM Dielectric -0.0351564 Eh
Nuclear Repulsion 3134.61483383 Eh
Dispersion correction -0.035248614 Eh

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