GENERAL INFO

Title: Benfuracarb_CONF142_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387210
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 1.652680
S1 N8 1.730484
O2 C12 1.339752
O2 C9 1.465544
O3 C24 1.345359
O3 C16 1.378842
O4 C24 1.211396
O5 C25 1.324948
O5 C27 1.438260
O6 C25 1.209657
N7 C20 1.460784
N7 C19 1.472638
N8 C24 1.355566
N8 C26 1.457538
C9 C10 1.550344
C9 C13 1.515153
C9 C14 1.515747
C10 C11 1.497240
C10 H29 1.091784
C10 H30 1.092613
C11 C12 1.383763
C11 C15 1.382852
C12 C16 1.384513
C13 H32 1.090285
C13 H33 1.091033
C13 H31 1.091475
C14 H34 1.090330
C14 H36 1.091140
C14 H35 1.090942
C15 C17 1.392725
C15 H37 1.082489
C16 C18 1.385159
C17 C18 1.390548
C17 H38 1.081343
C18 H39 1.082603
C19 H40 1.094644
C19 C21 1.516376
C19 C22 1.524422
C20 H42 1.091997
C20 H41 1.090385
C20 C23 1.525446
C21 H44 1.090440
C21 H43 1.090064
C21 H45 1.089947
C22 H47 1.091170
C22 H48 1.090688
C22 H46 1.090456
C23 C25 1.502447
C23 H50 1.089015
C23 H49 1.093283
C26 H53 1.089857
C26 H51 1.085318
C26 H52 1.088519
C27 H55 1.090753
C27 H54 1.088443
C27 C28 1.510354
C28 H57 1.090372
C28 H58 1.090345
C28 H56 1.089319

Solvation input

CPCM Dielectric -0.04625809Eh

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 -1664.19418970 Eh
Nuclear Repulsion 3229.92161359 Eh
Electronic Energy -4894.11580329 Eh
One Electron Energy -8703.48315962 Eh
Two Electron Energy 3809.36735633 Eh
Potential Energy -3322.12126314 Eh
Kinetic Energy 1657.92707344 Eh
Virial Ratio 2.00378009
Dispersion correction -0.038868577 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60646 2.89954 0.29308
y -4.27218 3.54256 -0.72962
z -21.21883 19.25524 -1.96359
μ [Debye] 5.37632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.1941897 Eh
Final Single Point Energy -1664.23305828
CPCM Dielectric -0.04625809 Eh
Nuclear Repulsion 3229.92161359 Eh
Dispersion correction -0.038868577 Eh

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