GENERAL INFO

Title: Benfuracarb_CONF554_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387226
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 1.656281
S1 N8 1.723027
O2 C9 1.463193
O2 C12 1.339426
O3 C24 1.345295
O3 C16 1.377289
O4 C24 1.207807
O5 C27 1.435859
O5 C25 1.324578
O6 C25 1.208498
N7 C20 1.458875
N7 C19 1.472212
N8 C26 1.456614
N8 C24 1.360111
C9 C13 1.513437
C9 C14 1.518679
C9 C10 1.547029
C10 C11 1.497121
C10 H29 1.091117
C10 H30 1.093826
C11 C12 1.386341
C11 C15 1.381435
C12 C16 1.382568
C13 H32 1.091085
C13 H31 1.090550
C13 H33 1.091156
C14 H36 1.090849
C14 H35 1.091972
C14 H34 1.091015
C15 H37 1.082830
C15 C17 1.393556
C16 C18 1.386826
C17 H38 1.081765
C17 C18 1.389511
C18 H39 1.083223
C19 C21 1.522495
C19 H40 1.092052
C19 C22 1.524908
C20 H41 1.089688
C20 H42 1.094726
C20 C23 1.523062
C21 H45 1.090449
C21 H43 1.091060
C21 H44 1.091466
C22 H47 1.090995
C22 H46 1.090405
C22 H48 1.091713
C23 H49 1.095004
C23 C25 1.502386
C23 H50 1.089005
C26 H52 1.088563
C26 H51 1.086285
C26 H53 1.091377
C27 H55 1.091616
C27 H54 1.092666
C27 C28 1.507787
C28 H56 1.090544
C28 H58 1.090060
C28 H57 1.090893

Solvation input

CPCM Dielectric -0.03617281Eh

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 -1664.20727608 Eh
Nuclear Repulsion 3111.38782570 Eh
Electronic Energy -4775.59510178 Eh
One Electron Energy -8466.79740177 Eh
Two Electron Energy 3691.20229999 Eh
Potential Energy -3322.13334559 Eh
Kinetic Energy 1657.92606950 Eh
Virial Ratio 2.00378859
Dispersion correction -0.034666270 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.97370 1.48960 0.51591
y 1.51580 -1.55490 -0.03909
z -0.75247 0.02520 -0.72728
μ [Debye] 2.26865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20727608 Eh
Final Single Point Energy -1664.24194235
CPCM Dielectric -0.03617281 Eh
Nuclear Repulsion 3111.3878257 Eh
Dispersion correction -0.034666270 Eh

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