GENERAL INFO

Title: Benfuracarb_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387247
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 1.657830
S1 N8 1.725578
O2 C12 1.339364
O2 C9 1.463090
O3 C24 1.345510
O3 C16 1.374305
O4 C24 1.208046
O5 C25 1.324170
O5 C27 1.436675
O6 C25 1.208871
N7 C20 1.461683
N7 C19 1.471857
N8 C24 1.358776
N8 C26 1.457393
C9 C10 1.547975
C9 C13 1.513428
C9 C14 1.518336
C10 C11 1.497849
C10 H30 1.093785
C10 H29 1.091169
C11 C15 1.382112
C11 C12 1.385561
C12 C16 1.384195
C13 H33 1.090535
C13 H31 1.090675
C13 H32 1.091524
C14 H34 1.090819
C14 H36 1.091954
C14 H35 1.091205
C15 C17 1.393148
C15 H37 1.082820
C16 C18 1.386155
C17 C18 1.389694
C17 H38 1.081710
C18 H39 1.082960
C19 C22 1.525041
C19 H40 1.094862
C19 C21 1.517363
C20 H42 1.091312
C20 H41 1.092270
C20 C23 1.521618
C21 H45 1.090833
C21 H43 1.090484
C21 H44 1.090638
C22 H48 1.091053
C22 H47 1.090505
C22 H46 1.091277
C23 C25 1.502264
C23 H50 1.095001
C23 H49 1.089577
C26 H52 1.085935
C26 H53 1.090571
C26 H51 1.090002
C27 H55 1.092408
C27 H54 1.092206
C27 C28 1.507123
C28 H58 1.090178
C28 H56 1.090510
C28 H57 1.090614

Solvation input

CPCM Dielectric -0.03464987Eh

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 -1664.20739177 Eh
Nuclear Repulsion 3227.28870707 Eh
Electronic Energy -4891.49609884 Eh
One Electron Energy -8699.19812372 Eh
Two Electron Energy 3807.70202488 Eh
Potential Energy -3322.13208577 Eh
Kinetic Energy 1657.92469400 Eh
Virial Ratio 2.00378950
Dispersion correction -0.038122663 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.76028 3.99487 0.23458
y -1.08315 1.73947 0.65632
z -16.70637 15.70504 -1.00133
μ [Debye] 3.10104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20739177 Eh
Final Single Point Energy -1664.24551443
CPCM Dielectric -0.03464987 Eh
Nuclear Repulsion 3227.28870707 Eh
Dispersion correction -0.038122663 Eh

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