GENERAL INFO

Title: Benfuracarb_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387206
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 1.656215
S1 N8 1.732912
O2 C12 1.339844
O2 C9 1.465163
O3 C24 1.345507
O3 C16 1.375611
O4 C24 1.211036
O5 C27 1.438808
O5 C25 1.324445
O6 C25 1.210655
N7 C20 1.461085
N7 C19 1.473359
N8 C24 1.356858
N8 C26 1.455303
C9 C14 1.516363
C9 C13 1.514700
C9 C10 1.549946
C10 H30 1.092563
C10 H29 1.091450
C10 C11 1.496990
C11 C12 1.384502
C11 C15 1.382382
C12 C16 1.384895
C13 H31 1.090086
C13 H32 1.090077
C13 H33 1.091534
C14 H35 1.091379
C14 H36 1.090378
C14 H34 1.090927
C15 C17 1.392909
C15 H37 1.082438
C16 C18 1.386112
C17 C18 1.389580
C17 H38 1.081304
C18 H39 1.082646
C19 C22 1.524598
C19 H40 1.094795
C19 C21 1.516606
C20 H42 1.091068
C20 H41 1.091533
C20 C23 1.521154
C21 H43 1.090337
C21 H45 1.090236
C21 H44 1.090386
C22 H47 1.090746
C22 H46 1.090077
C22 H48 1.090763
C23 H50 1.094728
C23 H49 1.089288
C23 C25 1.501319
C26 H52 1.088460
C26 H53 1.085911
C26 H51 1.088416
C27 H55 1.090880
C27 H54 1.088464
C27 C28 1.510786
C28 H57 1.089099
C28 H58 1.090356
C28 H56 1.090017

Solvation input

CPCM Dielectric -0.04200107Eh

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 -1664.19356641 Eh
Nuclear Repulsion 3232.98011113 Eh
Electronic Energy -4897.17367754 Eh
One Electron Energy -8710.80901137 Eh
Two Electron Energy 3813.63533383 Eh
Potential Energy -3322.13133845 Eh
Kinetic Energy 1657.93777204 Eh
Virial Ratio 2.00377324
Dispersion correction -0.038378993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.48900 3.77292 0.28393
y 1.30389 -0.37833 0.92556
z -21.36534 20.12299 -1.24235
μ [Debye] 4.00340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19356641 Eh
Final Single Point Energy -1664.2319454
CPCM Dielectric -0.04200107 Eh
Nuclear Repulsion 3232.98011113 Eh
Dispersion correction -0.038378993 Eh

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