GENERAL INFO

Title: Benfuracarb_CONF323_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387195
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 1.654968
S1 N8 1.727066
O2 C9 1.465168
O2 C12 1.340775
O3 C16 1.378673
O3 C24 1.344286
O4 C24 1.210833
O5 C25 1.324301
O5 C27 1.439006
O6 C25 1.210628
N7 C19 1.473202
N7 C20 1.460995
N8 C24 1.356678
N8 C26 1.457861
C9 C13 1.513741
C9 C10 1.548326
C9 C14 1.516747
C10 H30 1.092933
C10 H29 1.091023
C10 C11 1.497857
C11 C15 1.382578
C11 C12 1.384963
C12 C16 1.384185
C13 H32 1.090125
C13 H33 1.090801
C13 H31 1.091382
C14 H35 1.090927
C14 H36 1.091675
C14 H34 1.090242
C15 H37 1.082410
C15 C17 1.393030
C16 C18 1.385882
C17 H38 1.081455
C17 C18 1.389656
C18 H39 1.082670
C19 C22 1.523006
C19 H40 1.091750
C19 C21 1.525911
C20 H41 1.091303
C20 H42 1.090015
C20 C23 1.519558
C21 H44 1.091720
C21 H43 1.090488
C21 H45 1.090644
C22 H47 1.090323
C22 H48 1.090688
C22 H46 1.091134
C23 H50 1.088258
C23 C25 1.503383
C23 H49 1.093146
C26 H53 1.090790
C26 H51 1.086520
C26 H52 1.089326
C27 H54 1.088400
C27 H55 1.090603
C27 C28 1.511416
C28 H56 1.090098
C28 H58 1.090262
C28 H57 1.089773

Solvation input

CPCM Dielectric -0.04401200Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1664.19538518 Eh
Nuclear Repulsion 3134.41545410 Eh
Electronic Energy -4798.61083928 Eh
One Electron Energy -8513.05147208 Eh
Two Electron Energy 3714.44063279 Eh
Potential Energy -3322.12335176 Eh
Kinetic Energy 1657.92796658 Eh
Virial Ratio 2.00378027
Dispersion correction -0.035282966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.70270 12.98630 0.28360
y 3.36213 -3.53068 -0.16855
z -20.02227 18.95704 -1.06524
μ [Debye] 2.83449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19538518 Eh
Final Single Point Energy -1664.23066815
CPCM Dielectric -0.044012 Eh
Nuclear Repulsion 3134.4154541 Eh
Dispersion correction -0.035282966 Eh

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