GENERAL INFO

Title: Benfuracarb_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387216
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 1.653845
S1 N8 1.723893
O2 C12 1.339234
O2 C9 1.462798
O3 C24 1.346071
O3 C16 1.377002
O4 C24 1.208098
O5 C27 1.434957
O5 C25 1.326956
O6 C25 1.207027
N7 C20 1.460119
N7 C19 1.471761
N8 C24 1.358384
N8 C26 1.456786
C9 C10 1.548903
C9 C13 1.514244
C9 C14 1.517737
C10 C11 1.497945
C10 H29 1.091605
C10 H30 1.093774
C11 C12 1.384405
C11 C15 1.382746
C12 C16 1.384119
C13 H31 1.090593
C13 H32 1.091226
C13 H33 1.091524
C14 H34 1.090793
C14 H36 1.091938
C14 H35 1.091274
C15 C17 1.392643
C15 H37 1.082844
C16 C18 1.385302
C17 H38 1.081750
C17 C18 1.390510
C18 H39 1.082933
C19 H40 1.091988
C19 C22 1.523201
C19 C21 1.525744
C20 C23 1.526359
C20 H42 1.090971
C20 H41 1.090800
C21 H45 1.090629
C21 H43 1.090987
C21 H44 1.091818
C22 H47 1.090358
C22 H48 1.091028
C22 H46 1.091622
C23 C25 1.503114
C23 H49 1.094074
C23 H50 1.089556
C26 H51 1.086283
C26 H52 1.089705
C26 H53 1.090884
C27 H55 1.091264
C27 H54 1.088545
C27 C28 1.510721
C28 H57 1.090885
C28 H56 1.089623
C28 H58 1.090795

Solvation input

CPCM Dielectric -0.03676189Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1664.20535966 Eh
Nuclear Repulsion 3223.13359394 Eh
Electronic Energy -4887.33895360 Eh
One Electron Energy -8689.69895817 Eh
Two Electron Energy 3802.36000457 Eh
Potential Energy -3322.12736992 Eh
Kinetic Energy 1657.92201026 Eh
Virial Ratio 2.00378989
Dispersion correction -0.038440906 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.99813 2.20174 0.20361
y -3.10085 2.19756 -0.90329
z -23.04764 21.37209 -1.67556
μ [Debye] 4.86599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20535966 Eh
Final Single Point Energy -1664.24380056
CPCM Dielectric -0.03676189 Eh
Nuclear Repulsion 3223.13359394 Eh
Dispersion correction -0.038440906 Eh

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