GENERAL INFO

Title: Benfuracarb_CONF156_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387209
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 1.654000
S1 N8 1.729619
O2 C12 1.339741
O2 C9 1.464934
O3 C24 1.345929
O3 C16 1.378457
O4 C24 1.211395
O5 C25 1.325459
O5 C27 1.438798
O6 C25 1.209558
N7 C20 1.460532
N7 C19 1.472043
N8 C24 1.355073
N8 C26 1.457928
C9 C10 1.550887
C9 C13 1.515675
C9 C14 1.515314
C10 C11 1.497291
C10 H29 1.091936
C10 H30 1.092315
C11 C15 1.383053
C11 C12 1.383062
C12 C16 1.384290
C13 H32 1.090244
C13 H33 1.091360
C13 H31 1.091602
C14 H34 1.090252
C14 H36 1.091040
C14 H35 1.090951
C15 C17 1.392808
C15 H37 1.082494
C16 C18 1.384723
C17 C18 1.390970
C17 H38 1.081359
C18 H39 1.082589
C19 H40 1.094267
C19 C21 1.516852
C19 C22 1.524353
C20 H42 1.092030
C20 H41 1.090669
C20 C23 1.525649
C21 H45 1.090356
C21 H44 1.090154
C21 H43 1.089971
C22 H47 1.091446
C22 H48 1.090588
C22 H46 1.090582
C23 C25 1.502062
C23 H50 1.088951
C23 H49 1.093090
C26 H52 1.089676
C26 H53 1.085177
C26 H51 1.090010
C27 H55 1.090796
C27 H54 1.088813
C27 C28 1.510588
C28 H57 1.090379
C28 H58 1.090157
C28 H56 1.089422

Solvation input

CPCM Dielectric -0.04613849Eh

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 -1664.19406658 Eh
Nuclear Repulsion 3232.74293800 Eh
Electronic Energy -4896.93700458 Eh
One Electron Energy -8709.07041030 Eh
Two Electron Energy 3812.13340573 Eh
Potential Energy -3322.12547936 Eh
Kinetic Energy 1657.93141278 Eh
Virial Ratio 2.00377739
Dispersion correction -0.039047410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.62275 2.93235 0.30960
y -4.21426 3.49161 -0.72265
z -21.54470 19.42954 -2.11516
μ [Debye] 5.73567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19406658 Eh
Final Single Point Energy -1664.23311399
CPCM Dielectric -0.04613849 Eh
Nuclear Repulsion 3232.742938 Eh
Dispersion correction -0.039047410 Eh

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