GENERAL INFO

Title: Benfuracarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387232
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 1.642478
S1 N8 1.731731
O2 C12 1.342654
O2 C9 1.463645
O3 C24 1.346028
O3 C16 1.373983
O4 C24 1.208275
O5 C27 1.436210
O5 C25 1.321162
O6 C25 1.209290
N7 C20 1.454787
N7 C19 1.466770
N8 C26 1.456977
N8 C24 1.357963
C9 C14 1.520524
C9 C13 1.511900
C9 C10 1.541308
C10 C11 1.498993
C10 H29 1.090633
C10 H30 1.094780
C11 C12 1.387838
C11 C15 1.381274
C12 C16 1.384682
C13 H32 1.090525
C13 H33 1.089906
C13 H31 1.091246
C14 H35 1.092029
C14 H36 1.090867
C14 H34 1.090957
C15 H37 1.082811
C15 C17 1.393393
C16 C18 1.387779
C17 H38 1.081750
C17 C18 1.388803
C18 H39 1.082970
C19 H40 1.094203
C19 C21 1.522023
C19 C22 1.523721
C20 H42 1.086941
C20 H41 1.094053
C20 C23 1.528204
C21 H45 1.090768
C21 H44 1.091619
C21 H43 1.090875
C22 H46 1.091011
C22 H48 1.090427
C22 H47 1.091016
C23 H49 1.092114
C23 C25 1.506387
C23 H50 1.092110
C26 H52 1.085794
C26 H53 1.090693
C26 H51 1.090564
C27 H55 1.092031
C27 C28 1.507310
C27 H54 1.092322
C28 H56 1.089997
C28 H57 1.090550
C28 H58 1.090416

Solvation input

CPCM Dielectric -0.03433686Eh

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 -1664.20429478 Eh
Nuclear Repulsion 3231.16779974 Eh
Electronic Energy -4895.37209452 Eh
One Electron Energy -8706.51075387 Eh
Two Electron Energy 3811.13865935 Eh
Potential Energy -3322.11935837 Eh
Kinetic Energy 1657.91506359 Eh
Virial Ratio 2.00379346
Dispersion correction -0.038820081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.37219 4.47981 0.10762
y 2.93783 -1.86145 1.07638
z -14.44853 13.84175 -0.60678
μ [Debye] 3.15259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20429478 Eh
Final Single Point Energy -1664.24311486
CPCM Dielectric -0.03433686 Eh
Nuclear Repulsion 3231.16779974 Eh
Dispersion correction -0.038820081 Eh

Report data Creative Commons License
This HTML file Creative Commons License