GENERAL INFO

Title: Benfuracarb_CONF350_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387233
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 1.653651
S1 N8 1.722081
O2 C9 1.464818
O2 C12 1.341606
O3 C24 1.346321
O3 C16 1.377763
O4 C24 1.207930
O5 C27 1.437489
O5 C25 1.324834
O6 C25 1.208289
N7 C19 1.472176
N7 C20 1.458088
N8 C24 1.358119
N8 C26 1.457561
C9 C14 1.512099
C9 C10 1.544817
C9 C13 1.518955
C10 C11 1.497946
C10 H30 1.090840
C10 H29 1.094244
C11 C15 1.381060
C11 C12 1.387227
C12 C16 1.382363
C13 H31 1.092283
C13 H32 1.090365
C13 H33 1.090841
C14 H36 1.090884
C14 H34 1.090456
C14 H35 1.091256
C15 H37 1.082820
C15 C17 1.393581
C16 C18 1.387183
C17 C18 1.388799
C17 H38 1.081732
C18 H39 1.082984
C19 H40 1.092002
C19 C22 1.522979
C19 C21 1.524784
C20 H42 1.089653
C20 C23 1.520778
C20 H41 1.095300
C21 H45 1.090359
C21 H43 1.091040
C21 H44 1.091575
C22 H48 1.090513
C22 H47 1.091666
C22 H46 1.091046
C23 H50 1.095683
C23 H49 1.089242
C23 C25 1.504961
C26 H52 1.086672
C26 H53 1.089784
C26 H51 1.090765
C27 C28 1.511052
C27 H54 1.089077
C27 H55 1.091073
C28 H58 1.090361
C28 H56 1.089882
C28 H57 1.090880

Solvation input

CPCM Dielectric -0.03510481Eh

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 -1664.20684166 Eh
Nuclear Repulsion 3128.30436863 Eh
Electronic Energy -4792.51121029 Eh
One Electron Energy -8500.62101049 Eh
Two Electron Energy 3708.10980020 Eh
Potential Energy -3322.12184391 Eh
Kinetic Energy 1657.91500225 Eh
Virial Ratio 2.00379503
Dispersion correction -0.034207528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.22352 2.92937 0.70585
y 8.07210 -7.40418 0.66792
z -23.59894 22.75334 -0.84560
μ [Debye] 3.27427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20684166 Eh
Final Single Point Energy -1664.24104919
CPCM Dielectric -0.03510481 Eh
Nuclear Repulsion 3128.30436863 Eh
Dispersion correction -0.034207528 Eh

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