GENERAL INFO

Title: Benfuracarb_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387193
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 1.659313
S1 N8 1.725447
O2 C12 1.342479
O2 C9 1.465825
O3 C24 1.345965
O3 C16 1.379426
O4 C24 1.211117
O5 C27 1.438618
O5 C25 1.326427
O6 C25 1.209910
N7 C19 1.475876
N7 C20 1.462598
N8 C24 1.357454
N8 C26 1.458026
C9 C10 1.544516
C9 C13 1.512307
C9 C14 1.518365
C10 C11 1.497592
C10 H30 1.093956
C10 H29 1.090474
C11 C12 1.386176
C11 C15 1.381584
C12 C16 1.383488
C13 H31 1.089999
C13 H32 1.090210
C13 H33 1.090956
C14 H34 1.090257
C14 H36 1.091800
C14 H35 1.090834
C15 C17 1.393256
C15 H37 1.082454
C16 C18 1.386994
C17 H38 1.081442
C17 C18 1.389293
C18 H39 1.082645
C19 C22 1.522232
C19 H40 1.091537
C19 C21 1.525169
C20 H41 1.091818
C20 H42 1.090339
C20 C23 1.518503
C21 H44 1.090065
C21 H45 1.090304
C21 H43 1.091333
C22 H48 1.089825
C22 H46 1.090690
C22 H47 1.091420
C23 C25 1.501118
C23 H50 1.093573
C23 H49 1.091723
C26 H53 1.086316
C26 H51 1.089264
C26 H52 1.090547
C27 H55 1.088537
C27 H54 1.090603
C27 C28 1.510644
C28 H57 1.090085
C28 H58 1.090491
C28 H56 1.089367

Solvation input

CPCM Dielectric -0.04346273Eh

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 -1664.19664779 Eh
Nuclear Repulsion 3219.21837724 Eh
Electronic Energy -4883.41502503 Eh
One Electron Energy -8683.69340044 Eh
Two Electron Energy 3800.27837541 Eh
Potential Energy -3322.11257553 Eh
Kinetic Energy 1657.91592774 Eh
Virial Ratio 2.00378832
Dispersion correction -0.037973195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.82997 3.07851 0.24853
y -1.56517 2.30658 0.74142
z -20.88484 19.89941 -0.98543
μ [Debye] 3.19755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.19664779 Eh
Final Single Point Energy -1664.23462099
CPCM Dielectric -0.04346273 Eh
Nuclear Repulsion 3219.21837724 Eh
Dispersion correction -0.037973195 Eh

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