GENERAL INFO

Title: Benfuracarb_CONF334_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387235
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 1.655122
S1 N8 1.722579
O2 C9 1.464163
O2 C12 1.339420
O3 C16 1.376421
O3 C24 1.345300
O4 C24 1.207714
O5 C25 1.324290
O5 C27 1.437410
O6 C25 1.208116
N7 C20 1.459707
N7 C19 1.473251
N8 C24 1.358688
N8 C26 1.457256
C9 C14 1.517640
C9 C13 1.513681
C9 C10 1.548177
C10 H30 1.093640
C10 H29 1.091307
C10 C11 1.498066
C11 C15 1.382346
C11 C12 1.385043
C12 C16 1.383518
C13 H31 1.090524
C13 H32 1.091202
C13 H33 1.091423
C14 H36 1.091943
C14 H34 1.090725
C14 H35 1.091186
C15 H37 1.082811
C15 C17 1.392843
C16 C18 1.385896
C17 H38 1.081810
C17 C18 1.389671
C18 H39 1.082936
C19 C22 1.522807
C19 H40 1.091833
C19 C21 1.525020
C20 H42 1.090299
C20 H41 1.092917
C20 C23 1.519269
C21 H44 1.091538
C21 H43 1.090983
C21 H45 1.090468
C22 H46 1.090269
C22 H47 1.091157
C22 H48 1.091348
C23 H50 1.088333
C23 C25 1.504875
C23 H49 1.094171
C26 H53 1.090545
C26 H51 1.086219
C26 H52 1.089923
C27 H54 1.089150
C27 H55 1.091286
C27 C28 1.511371
C28 H58 1.090479
C28 H57 1.090880
C28 H56 1.089485

Solvation input

CPCM Dielectric -0.03556721Eh

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 -1664.20735209 Eh
Nuclear Repulsion 3118.33163831 Eh
Electronic Energy -4782.53899041 Eh
One Electron Energy -8480.74525317 Eh
Two Electron Energy 3698.20626277 Eh
Potential Energy -3322.13806530 Eh
Kinetic Energy 1657.93071321 Eh
Virial Ratio 2.00378583
Dispersion correction -0.034420729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80707 12.17977 0.37270
y 3.96953 -4.16844 -0.19891
z -19.67503 18.67684 -0.99819
μ [Debye] 2.75507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20735209 Eh
Final Single Point Energy -1664.24177282
CPCM Dielectric -0.03556721 Eh
Nuclear Repulsion 3118.33163831 Eh
Dispersion correction -0.034420729 Eh

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