GENERAL INFO

Title: Benfuracarb_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387192
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 1.655138
S1 N8 1.727309
O2 C12 1.339960
O2 C9 1.465596
O3 C24 1.345212
O3 C16 1.378196
O4 C24 1.210940
O5 C25 1.325016
O5 C27 1.438163
O6 C25 1.209666
N7 C20 1.460493
N7 C19 1.474116
N8 C24 1.356229
N8 C26 1.458372
C9 C10 1.550277
C9 C13 1.515474
C9 C14 1.515462
C10 C11 1.496993
C10 H29 1.091954
C10 H30 1.092442
C11 C15 1.382725
C11 C12 1.384067
C12 C16 1.384916
C13 H31 1.090360
C13 H32 1.091105
C13 H33 1.091440
C14 H34 1.090306
C14 H36 1.091119
C14 H35 1.090994
C15 C17 1.392572
C15 H37 1.082479
C16 C18 1.385399
C17 C18 1.390184
C17 H38 1.081327
C18 H39 1.082643
C19 C22 1.522484
C19 H40 1.091696
C19 C21 1.525974
C20 C23 1.525545
C20 H42 1.090914
C20 H41 1.090725
C21 H44 1.091731
C21 H45 1.090671
C21 H43 1.090485
C22 H47 1.089787
C22 H48 1.090667
C22 H46 1.091281
C23 C25 1.502602
C23 H50 1.089080
C23 H49 1.093359
C26 H51 1.085910
C26 H52 1.088789
C26 H53 1.090544
C27 H55 1.090733
C27 H54 1.088547
C27 C28 1.510221
C28 H57 1.090365
C28 H58 1.090373
C28 H56 1.089220

Solvation input

CPCM Dielectric -0.04579171Eh

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 -1664.19455905 Eh
Nuclear Repulsion 3235.16976009 Eh
Electronic Energy -4899.36431913 Eh
One Electron Energy -8713.84628694 Eh
Two Electron Energy 3814.48196781 Eh
Potential Energy -3322.11875155 Eh
Kinetic Energy 1657.92419251 Eh
Virial Ratio 2.00378206
Dispersion correction -0.039252974 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.42022 1.73092 0.31070
y -2.85385 2.02267 -0.83118
z -23.87663 21.95511 -1.92151
μ [Debye] 5.37974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19455905 Eh
Final Single Point Energy -1664.23381202
CPCM Dielectric -0.04579171 Eh
Nuclear Repulsion 3235.16976009 Eh
Dispersion correction -0.039252974 Eh

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