GENERAL INFO

Title: Benfuracarb_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387258
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 1.656679
S1 N8 1.722660
O2 C12 1.339884
O2 C9 1.462645
O3 C24 1.346610
O3 C16 1.376535
O4 C24 1.208138
O5 C27 1.436187
O5 C25 1.326452
O6 C25 1.207583
N7 C19 1.473098
N7 C20 1.461800
N8 C24 1.358760
N8 C26 1.457742
C9 C10 1.546527
C9 C13 1.512908
C9 C14 1.519050
C10 C11 1.498347
C10 H30 1.094071
C10 H29 1.090986
C11 C12 1.385933
C11 C15 1.381948
C12 C16 1.383682
C13 H32 1.090505
C13 H33 1.090625
C13 H31 1.091399
C14 H34 1.090775
C14 H36 1.091993
C14 H35 1.091134
C15 C17 1.393149
C15 H37 1.082845
C16 C18 1.386418
C17 H38 1.081734
C17 C18 1.389619
C18 H39 1.082960
C19 C22 1.523048
C19 H40 1.092004
C19 C21 1.524468
C20 H41 1.092120
C20 H42 1.090546
C20 C23 1.519025
C21 H43 1.090283
C21 H44 1.091042
C21 H45 1.091640
C22 H48 1.090402
C22 H46 1.091004
C22 H47 1.091597
C23 C25 1.501893
C23 H50 1.093618
C23 H49 1.092864
C26 H52 1.085877
C26 H53 1.089933
C26 H51 1.089964
C27 H54 1.091070
C27 H55 1.089203
C27 C28 1.511301
C28 H56 1.090251
C28 H57 1.090987
C28 H58 1.089772

Solvation input

CPCM Dielectric -0.03495907Eh

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 -1664.20732766 Eh
Nuclear Repulsion 3208.96851903 Eh
Electronic Energy -4873.17584670 Eh
One Electron Energy -8662.91626413 Eh
Two Electron Energy 3789.74041743 Eh
Potential Energy -3322.12830289 Eh
Kinetic Energy 1657.92097522 Eh
Virial Ratio 2.00379171
Dispersion correction -0.037360088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.14306 3.27721 0.13416
y -0.95969 1.70704 0.74735
z -20.59014 19.52842 -1.06172
μ [Debye] 3.31778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20732766 Eh
Final Single Point Energy -1664.24468775
CPCM Dielectric -0.03495907 Eh
Nuclear Repulsion 3208.96851903 Eh
Dispersion correction -0.037360088 Eh

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