GENERAL INFO

Title: Benfuracarb_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387248
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 1.658249
S1 N8 1.724168
O2 C12 1.339761
O2 C9 1.462470
O3 C24 1.346213
O3 C16 1.375737
O4 C24 1.208162
O5 C25 1.324029
O5 C27 1.436646
O6 C25 1.208804
N7 C19 1.471487
N7 C20 1.461234
N8 C24 1.359102
N8 C26 1.457907
C9 C10 1.546848
C9 C13 1.512798
C9 C14 1.519046
C10 C11 1.498321
C10 H30 1.093991
C10 H29 1.090972
C11 C12 1.385964
C11 C15 1.382008
C12 C16 1.383396
C13 H33 1.090406
C13 H31 1.090768
C13 H32 1.091373
C14 H34 1.090836
C14 H36 1.092017
C14 H35 1.091058
C15 C17 1.393378
C15 H37 1.082840
C16 C18 1.386181
C17 C18 1.389780
C17 H38 1.081753
C18 H39 1.082941
C19 C22 1.524803
C19 H40 1.095050
C19 C21 1.517351
C20 C23 1.523652
C20 H42 1.091072
C20 H41 1.092562
C21 H44 1.090683
C21 H43 1.090521
C21 H45 1.090749
C22 H47 1.091225
C22 H46 1.090381
C22 H48 1.091119
C23 C25 1.502095
C23 H49 1.089682
C23 H50 1.094879
C26 H52 1.086626
C26 H53 1.090886
C26 H51 1.090730
C27 H55 1.092322
C27 H54 1.092404
C27 C28 1.507274
C28 H58 1.090156
C28 H57 1.090583
C28 H56 1.090509

Solvation input

CPCM Dielectric -0.03501183Eh

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 -1664.20718832 Eh
Nuclear Repulsion 3225.90873101 Eh
Electronic Energy -4890.11591932 Eh
One Electron Energy -8696.54498668 Eh
Two Electron Energy 3806.42906735 Eh
Potential Energy -3322.12842020 Eh
Kinetic Energy 1657.92123188 Eh
Virial Ratio 2.00379147
Dispersion correction -0.037974928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.22153 4.39343 0.17191
y -1.42848 2.00278 0.57430
z -16.01091 15.13512 -0.87579
μ [Debye] 2.69763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20718832 Eh
Final Single Point Energy -1664.24516324
CPCM Dielectric -0.03501183 Eh
Nuclear Repulsion 3225.90873101 Eh
Dispersion correction -0.037974928 Eh

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