GENERAL INFO

Title: Benfuracarb_CONF142_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387251
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 1.652953
S1 N8 1.726606
O2 C12 1.338768
O2 C9 1.463062
O3 C24 1.346503
O3 C16 1.376900
O4 C24 1.208490
O5 C27 1.435088
O5 C25 1.326500
O6 C25 1.207017
N7 C19 1.471386
N7 C20 1.460616
N8 C24 1.357231
N8 C26 1.458128
C9 C10 1.549448
C9 C13 1.513910
C9 C14 1.517436
C10 C11 1.497934
C10 H29 1.091626
C10 H30 1.093763
C11 C12 1.384386
C11 C15 1.382764
C12 C16 1.383835
C13 H32 1.090669
C13 H33 1.091253
C13 H31 1.091546
C14 H34 1.090816
C14 H36 1.091880
C14 H35 1.091266
C15 C17 1.392855
C15 H37 1.082867
C16 C18 1.385071
C17 H38 1.081737
C17 C18 1.390627
C18 H39 1.082911
C19 C21 1.516992
C19 H40 1.094943
C19 C22 1.524483
C20 H42 1.092345
C20 H41 1.090523
C20 C23 1.525950
C21 H45 1.090074
C21 H43 1.090581
C21 H44 1.090842
C22 H48 1.091303
C22 H46 1.090672
C22 H47 1.091314
C23 H50 1.089531
C23 H49 1.093795
C23 C25 1.503341
C26 H51 1.086172
C26 H52 1.090764
C26 H53 1.090655
C27 H55 1.091341
C27 H54 1.088692
C27 C28 1.510696
C28 H57 1.090921
C28 H56 1.089675
C28 H58 1.090754

Solvation input

CPCM Dielectric -0.03703266Eh

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 -1664.20468378 Eh
Nuclear Repulsion 3219.77222217 Eh
Electronic Energy -4883.97690595 Eh
One Electron Energy -8683.05792339 Eh
Two Electron Energy 3799.08101744 Eh
Potential Energy -3322.12856800 Eh
Kinetic Energy 1657.92388421 Eh
Virial Ratio 2.00378835
Dispersion correction -0.038217096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.89804 3.12521 0.22718
y -4.47620 3.66133 -0.81487
z -20.44507 18.71261 -1.73246
μ [Debye] 4.90049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20468378 Eh
Final Single Point Energy -1664.24290088
CPCM Dielectric -0.03703266 Eh
Nuclear Repulsion 3219.77222217 Eh
Dispersion correction -0.038217096 Eh

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