GENERAL INFO

Title: Benfuracarb_CONF322_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387237
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 1.655124
S1 N8 1.723783
O2 C12 1.339416
O2 C9 1.463132
O3 C16 1.375805
O3 C24 1.345425
O4 C24 1.207689
O5 C27 1.436761
O5 C25 1.324023
O6 C25 1.208371
N7 C19 1.472226
N7 C20 1.460262
N8 C24 1.358084
N8 C26 1.457074
C9 C13 1.513966
C9 C10 1.548970
C9 C14 1.517708
C10 H30 1.093485
C10 H29 1.091315
C10 C11 1.498187
C11 C12 1.385106
C11 C15 1.382389
C12 C16 1.384404
C13 H32 1.090494
C13 H33 1.091087
C13 H31 1.091535
C14 H35 1.091189
C14 H34 1.090708
C14 H36 1.091889
C15 H37 1.082738
C15 C17 1.392866
C16 C18 1.385683
C17 H38 1.081683
C17 C18 1.389649
C18 H39 1.082959
C19 C22 1.522829
C19 H40 1.092066
C19 C21 1.525448
C20 H41 1.092315
C20 H42 1.090218
C20 C23 1.521378
C21 H45 1.091910
C21 H44 1.091028
C21 H43 1.090927
C22 H48 1.090408
C22 H46 1.091136
C22 H47 1.091326
C23 H50 1.088492
C23 C25 1.504713
C23 H49 1.093175
C26 H51 1.090131
C26 H52 1.085537
C26 H53 1.088203
C27 H54 1.089144
C27 H55 1.091134
C27 C28 1.511080
C28 H57 1.090872
C28 H58 1.090592
C28 H56 1.089711

Solvation input

CPCM Dielectric -0.03556811Eh

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 -1664.20685853 Eh
Nuclear Repulsion 3129.31478217 Eh
Electronic Energy -4793.52164069 Eh
One Electron Energy -8502.65029100 Eh
Two Electron Energy 3709.12865031 Eh
Potential Energy -3322.14263554 Eh
Kinetic Energy 1657.93577701 Eh
Virial Ratio 2.00378246
Dispersion correction -0.035038165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.57478 13.70699 0.13221
y 2.62264 -2.90595 -0.28331
z -19.04240 18.09200 -0.95040
μ [Debye] 2.54308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20685853 Eh
Final Single Point Energy -1664.24189669
CPCM Dielectric -0.03556811 Eh
Nuclear Repulsion 3129.31478217 Eh
Dispersion correction -0.035038165 Eh

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