GENERAL INFO

Title: Benfuracarb_CONF564_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387225
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 1.656223
S1 N8 1.721651
O2 C12 1.340500
O2 C9 1.464056
O3 C16 1.376943
O3 C24 1.345621
O4 C24 1.207822
O5 C27 1.437587
O5 C25 1.324192
O6 C25 1.208197
N7 C20 1.458858
N7 C19 1.473507
N8 C24 1.358993
N8 C26 1.457475
C9 C13 1.518704
C9 C14 1.512929
C9 C10 1.547713
C10 H29 1.093781
C10 H30 1.091194
C10 C11 1.497991
C11 C15 1.381647
C11 C12 1.385692
C12 C16 1.382395
C13 H33 1.091306
C13 H32 1.091941
C13 H31 1.090840
C14 H34 1.090595
C14 H35 1.091243
C14 H36 1.090998
C15 H37 1.082807
C15 C17 1.393351
C16 C18 1.386128
C17 H38 1.081716
C17 C18 1.389129
C18 H39 1.082957
C19 C22 1.522589
C19 H40 1.091930
C19 C21 1.524402
C20 H42 1.090187
C20 H41 1.093643
C20 C23 1.520300
C21 H45 1.091622
C21 H44 1.091080
C21 H43 1.090194
C22 H47 1.090373
C22 H48 1.091156
C22 H46 1.091264
C23 C25 1.504193
C23 H49 1.093822
C23 H50 1.087820
C26 H51 1.090237
C26 H52 1.086379
C26 H53 1.090468
C27 H54 1.089066
C27 H55 1.091130
C27 C28 1.511373
C28 H56 1.089481
C28 H58 1.090405
C28 H57 1.090865

Solvation input

CPCM Dielectric -0.03614388Eh

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 -1664.20702197 Eh
Nuclear Repulsion 3120.87712602 Eh
Electronic Energy -4785.08414799 Eh
One Electron Energy -8485.72641382 Eh
Two Electron Energy 3700.64226583 Eh
Potential Energy -3322.14160176 Eh
Kinetic Energy 1657.93457978 Eh
Virial Ratio 2.00378329
Dispersion correction -0.034796182 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.43902 10.88164 0.44262
y 6.48137 -6.53223 -0.05086
z -20.42878 19.47281 -0.95598
μ [Debye] 2.68083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20702197 Eh
Final Single Point Energy -1664.24181816
CPCM Dielectric -0.03614388 Eh
Nuclear Repulsion 3120.87712602 Eh
Dispersion correction -0.034796182 Eh

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