GENERAL INFO

Title: Benfuracarb_CONF665_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387222
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 1.653487
S1 N8 1.724553
O2 C12 1.339011
O2 C9 1.464477
O3 C16 1.375839
O3 C24 1.345284
O4 C24 1.207835
O5 C27 1.437645
O5 C25 1.322977
O6 C25 1.208349
N7 C19 1.473377
N7 C20 1.460113
N8 C24 1.358044
N8 C26 1.457588
C9 C13 1.513692
C9 C10 1.548726
C9 C14 1.517144
C10 H30 1.093548
C10 H29 1.091398
C10 C11 1.498014
C11 C15 1.382401
C11 C12 1.385113
C12 C16 1.384056
C13 H33 1.091156
C13 H32 1.090595
C13 H31 1.091418
C14 H36 1.091232
C14 H34 1.091921
C14 H35 1.090670
C15 H37 1.082797
C15 C17 1.392726
C16 C18 1.385870
C17 H38 1.081786
C17 C18 1.389586
C18 H39 1.082957
C19 C21 1.524958
C19 H40 1.091941
C19 C22 1.522806
C20 H41 1.092488
C20 H42 1.090132
C20 C23 1.519051
C21 H43 1.091696
C21 H45 1.091043
C21 H44 1.090665
C22 H48 1.091329
C22 H46 1.090124
C22 H47 1.091155
C23 H50 1.088475
C23 H49 1.094240
C23 C25 1.504460
C26 H53 1.090552
C26 H51 1.086328
C26 H52 1.089349
C27 H54 1.092319
C27 C28 1.506749
C27 H55 1.092102
C28 H58 1.090458
C28 H57 1.090238
C28 H56 1.090412

Solvation input

CPCM Dielectric -0.03599646Eh

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 -1664.20840986 Eh
Nuclear Repulsion 3104.49806011 Eh
Electronic Energy -4768.70646997 Eh
One Electron Energy -8453.04019073 Eh
Two Electron Energy 3684.33372076 Eh
Potential Energy -3322.14199646 Eh
Kinetic Energy 1657.93358660 Eh
Virial Ratio 2.00378473
Dispersion correction -0.033616922 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.69707 9.17309 0.47602
y 3.50333 -3.69003 -0.18670
z -18.07585 17.08091 -0.99494
μ [Debye] 2.84335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20840986 Eh
Final Single Point Energy -1664.24202678
CPCM Dielectric -0.03599646 Eh
Nuclear Repulsion 3104.49806011 Eh
Dispersion correction -0.033616922 Eh

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