GENERAL INFO

Title: Benfuracarb_CONF233_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387207
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 1.654990
S1 N8 1.731306
O2 C12 1.341123
O2 C9 1.466165
O3 C24 1.345186
O3 C16 1.376437
O4 C24 1.211373
O5 C27 1.439047
O5 C25 1.323116
O6 C25 1.210589
N7 C20 1.463066
N7 C19 1.471951
N8 C24 1.354724
N8 C26 1.457830
C9 C14 1.514229
C9 C13 1.516657
C9 C10 1.549938
C10 H29 1.092524
C10 H30 1.091818
C10 C11 1.497010
C11 C12 1.383674
C11 C15 1.382990
C12 C16 1.385462
C13 H32 1.090504
C13 H33 1.091197
C13 H31 1.091637
C14 H34 1.090232
C14 H36 1.090850
C14 H35 1.090938
C15 C17 1.392327
C15 H37 1.082454
C16 C18 1.385250
C17 C18 1.390446
C17 H38 1.081330
C18 H39 1.082607
C19 C22 1.524451
C19 H40 1.094267
C19 C21 1.517125
C20 H42 1.091896
C20 H41 1.090027
C20 C23 1.522207
C21 H43 1.090149
C21 H44 1.090313
C21 H45 1.090076
C22 H47 1.091487
C22 H46 1.090481
C22 H48 1.090622
C23 H50 1.090203
C23 H49 1.094495
C23 C25 1.502644
C26 H53 1.085235
C26 H51 1.090032
C26 H52 1.089598
C27 H54 1.090646
C27 C28 1.509876
C27 H55 1.088472
C28 H57 1.090302
C28 H56 1.090240
C28 H58 1.089098

Solvation input

CPCM Dielectric -0.04694408Eh

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 -1664.19355558 Eh
Nuclear Repulsion 3238.60698626 Eh
Electronic Energy -4902.80054184 Eh
One Electron Energy -8720.62205820 Eh
Two Electron Energy 3817.82151636 Eh
Potential Energy -3322.11832012 Eh
Kinetic Energy 1657.92476454 Eh
Virial Ratio 2.00378111
Dispersion correction -0.039119798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.82802 3.09499 0.26698
y -2.05273 1.56569 -0.48704
z -27.59678 24.76420 -2.83258
μ [Debye] 7.33696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19355558 Eh
Final Single Point Energy -1664.23267538
CPCM Dielectric -0.04694408 Eh
Nuclear Repulsion 3238.60698626 Eh
Dispersion correction -0.039119798 Eh

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