GENERAL INFO

Title: Benfuracarb_CONF586_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387224
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 1.653797
S1 N8 1.723980
O2 C9 1.462967
O2 C12 1.341526
O3 C16 1.375475
O3 C24 1.346241
O4 C24 1.207739
O5 C27 1.437297
O5 C25 1.324938
O6 C25 1.207761
N7 C20 1.460016
N7 C19 1.471221
N8 C24 1.357545
N8 C26 1.456744
C9 C10 1.545765
C9 C13 1.512286
C9 C14 1.519576
C10 H30 1.094170
C10 H29 1.090941
C10 C11 1.498868
C11 C15 1.382006
C11 C12 1.385717
C12 C16 1.383682
C13 H33 1.091076
C13 H32 1.090485
C13 H31 1.091429
C14 H34 1.091018
C14 H36 1.090683
C14 H35 1.092013
C15 H37 1.082767
C15 C17 1.393251
C16 C18 1.386200
C17 H38 1.081791
C17 C18 1.389604
C18 H39 1.082969
C19 C21 1.525375
C19 H40 1.092077
C19 C22 1.522737
C20 H42 1.090246
C20 H41 1.092726
C20 C23 1.519617
C21 H45 1.090942
C21 H43 1.091841
C21 H44 1.090976
C22 H46 1.091305
C22 H47 1.090072
C22 H48 1.091022
C23 C25 1.505694
C23 H50 1.088337
C23 H49 1.094184
C26 H51 1.091616
C26 H52 1.086724
C26 H53 1.089607
C27 C28 1.511341
C27 H54 1.091077
C27 H55 1.089159
C28 H58 1.090825
C28 H56 1.089577
C28 H57 1.090477

Solvation input

CPCM Dielectric -0.03525283Eh

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 -1664.20685951 Eh
Nuclear Repulsion 3111.84088909 Eh
Electronic Energy -4776.04774860 Eh
One Electron Energy -8467.88146143 Eh
Two Electron Energy 3691.83371283 Eh
Potential Energy -3322.13701815 Eh
Kinetic Energy 1657.93015864 Eh
Virial Ratio 2.00378587
Dispersion correction -0.034208646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.02023 8.44920 0.42896
y 3.30361 -3.57095 -0.26735
z -19.98836 18.97763 -1.01074
μ [Debye] 2.87242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20685951 Eh
Final Single Point Energy -1664.24106816
CPCM Dielectric -0.03525283 Eh
Nuclear Repulsion 3111.84088909 Eh
Dispersion correction -0.034208646 Eh

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