GENERAL INFO

Title: Benfuracarb_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387203
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 1.655907
S1 N8 1.728149
O2 C12 1.341089
O2 C9 1.465710
O3 C24 1.345806
O3 C16 1.378503
O4 C24 1.211405
O5 C25 1.326258
O5 C27 1.437935
O6 C25 1.210121
N7 C20 1.461793
N7 C19 1.472199
N8 C24 1.355824
N8 C26 1.457818
C9 C10 1.547962
C9 C13 1.513904
C9 C14 1.517179
C10 C11 1.497449
C10 H29 1.091004
C10 H30 1.093180
C11 C12 1.384529
C11 C15 1.382551
C12 C16 1.384038
C13 H33 1.089857
C13 H31 1.090358
C13 H32 1.091160
C14 H34 1.090287
C14 H36 1.091701
C14 H35 1.090880
C15 C17 1.392856
C15 H37 1.082479
C16 C18 1.385856
C17 C18 1.389924
C17 H38 1.081417
C18 H39 1.082673
C19 C22 1.524589
C19 H40 1.094464
C19 C21 1.516583
C20 H42 1.091505
C20 H41 1.091015
C20 C23 1.517358
C21 H44 1.090304
C21 H43 1.090214
C21 H45 1.090070
C22 H47 1.090828
C22 H46 1.090541
C22 H48 1.090763
C23 C25 1.500493
C23 H50 1.093427
C23 H49 1.091656
C26 H53 1.085437
C26 H51 1.090018
C26 H52 1.089785
C27 H54 1.090681
C27 H55 1.088583
C27 C28 1.510414
C28 H58 1.089939
C28 H56 1.090459
C28 H57 1.089327

Solvation input

CPCM Dielectric -0.04318008Eh

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 -1664.19652224 Eh
Nuclear Repulsion 3220.78905680 Eh
Electronic Energy -4884.98557904 Eh
One Electron Energy -8686.83085929 Eh
Two Electron Energy 3801.84528025 Eh
Potential Energy -3322.13453871 Eh
Kinetic Energy 1657.93801647 Eh
Virial Ratio 2.00377487
Dispersion correction -0.037938241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.56760 3.78511 0.21751
y -2.69033 3.60347 0.91314
z -18.86347 17.64440 -1.21908
μ [Debye] 3.91081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19652224 Eh
Final Single Point Energy -1664.23446048
CPCM Dielectric -0.04318008 Eh
Nuclear Repulsion 3220.7890568 Eh
Dispersion correction -0.037938241 Eh

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