GENERAL INFO

Title: Benfuracarb_CONF303_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387202
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 1.655296
S1 N8 1.727480
O2 C9 1.464535
O2 C12 1.342223
O3 C16 1.378783
O3 C24 1.347216
O4 C24 1.211149
O5 C27 1.438883
O5 C25 1.323693
O6 C25 1.210888
N7 C19 1.472845
N7 C20 1.461029
N8 C24 1.354916
N8 C26 1.459414
C9 C10 1.546019
C9 C13 1.511364
C9 C14 1.518328
C10 H30 1.093543
C10 H29 1.090576
C10 C11 1.498510
C11 C12 1.385017
C11 C15 1.382162
C12 C16 1.383004
C13 H32 1.090471
C13 H31 1.089980
C13 H33 1.091387
C14 H34 1.090874
C14 H36 1.090251
C14 H35 1.091754
C15 C17 1.393637
C15 H37 1.082337
C16 C18 1.385733
C17 H38 1.081241
C17 C18 1.389887
C18 H39 1.082568
C19 C22 1.522461
C19 H40 1.091816
C19 C21 1.525712
C20 H42 1.090040
C20 H41 1.090696
C20 C23 1.522396
C21 H43 1.090986
C21 H45 1.091745
C21 H44 1.090649
C22 H47 1.090278
C22 H48 1.090655
C22 H46 1.091157
C23 H50 1.088259
C23 C25 1.503024
C23 H49 1.092287
C26 H52 1.085927
C26 H51 1.090571
C26 H53 1.088507
C27 H54 1.088333
C27 H55 1.090436
C27 C28 1.511464
C28 H56 1.090219
C28 H57 1.089869
C28 H58 1.090280

Solvation input

CPCM Dielectric -0.04346596Eh

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 -1664.19431653 Eh
Nuclear Repulsion 3153.78646704 Eh
Electronic Energy -4817.98078357 Eh
One Electron Energy -8551.84515420 Eh
Two Electron Energy 3733.86437063 Eh
Potential Energy -3322.13148678 Eh
Kinetic Energy 1657.93717026 Eh
Virial Ratio 2.00377406
Dispersion correction -0.036287414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.18392 15.15276 -0.03115
y 1.05220 -1.48358 -0.43138
z -18.46857 17.49902 -0.96955
μ [Debye] 2.69848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19431653 Eh
Final Single Point Energy -1664.23060394
CPCM Dielectric -0.04346596 Eh
Nuclear Repulsion 3153.78646704 Eh
Dispersion correction -0.036287414 Eh

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