GENERAL INFO

Title: Benfuracarb_CONF467_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387228
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 1.653921
S1 N8 1.723433
O2 C12 1.339359
O2 C9 1.463803
O3 C24 1.345688
O3 C16 1.375849
O4 C24 1.207697
O5 C27 1.436646
O5 C25 1.324729
O6 C25 1.208123
N7 C20 1.459388
N7 C19 1.472597
N8 C24 1.358650
N8 C26 1.456883
C9 C13 1.513494
C9 C10 1.548193
C9 C14 1.517643
C10 H30 1.093722
C10 H29 1.091315
C10 C11 1.498051
C11 C15 1.382366
C11 C12 1.384960
C12 C16 1.383637
C13 H33 1.091148
C13 H32 1.090554
C13 H31 1.091416
C14 H36 1.091915
C14 H35 1.091188
C14 H34 1.090700
C15 H37 1.082775
C15 C17 1.392744
C16 C18 1.385875
C17 H38 1.081791
C17 C18 1.389694
C18 H39 1.082917
C19 C21 1.524797
C19 H40 1.091885
C19 C22 1.522840
C20 H42 1.090284
C20 H41 1.092994
C20 C23 1.517983
C21 H45 1.091752
C21 H43 1.090671
C21 H44 1.090996
C22 H47 1.091446
C22 H48 1.090169
C22 H46 1.091154
C23 H50 1.088112
C23 H49 1.094568
C23 C25 1.504446
C26 H52 1.086341
C26 H53 1.089299
C26 H51 1.090610
C27 H55 1.089121
C27 C28 1.511295
C27 H54 1.091007
C28 H58 1.089740
C28 H56 1.090451
C28 H57 1.090855

Solvation input

CPCM Dielectric -0.03555049Eh

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 -1664.20728942 Eh
Nuclear Repulsion 3109.05832676 Eh
Electronic Energy -4773.26561618 Eh
One Electron Energy -8462.23975278 Eh
Two Electron Energy 3688.97413660 Eh
Potential Energy -3322.14433969 Eh
Kinetic Energy 1657.93705027 Eh
Virial Ratio 2.00378195
Dispersion correction -0.033891599 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.30474 6.91364 0.60890
y 3.95900 -4.14321 -0.18421
z -21.82375 20.74699 -1.07676
μ [Debye] 3.17889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20728942 Eh
Final Single Point Energy -1664.24118102
CPCM Dielectric -0.03555049 Eh
Nuclear Repulsion 3109.05832676 Eh
Dispersion correction -0.033891599 Eh

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