GENERAL INFO

Title: Benfuracarb_CONF463_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387230
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 1.654438
S1 N8 1.724526
O2 C12 1.339848
O2 C9 1.463897
O3 C16 1.375827
O3 C24 1.345365
O4 C24 1.207668
O5 C27 1.437117
O5 C25 1.324136
O6 C25 1.208286
N7 C19 1.471962
N7 C20 1.460170
N8 C24 1.358076
N8 C26 1.456990
C9 C13 1.513655
C9 C10 1.548174
C9 C14 1.517564
C10 H30 1.093683
C10 H29 1.091297
C10 C11 1.498085
C11 C15 1.382442
C11 C12 1.385233
C12 C16 1.384399
C13 H32 1.091085
C13 H31 1.090559
C13 H33 1.091472
C14 H34 1.091202
C14 H35 1.091961
C14 H36 1.090660
C15 H37 1.082776
C15 C17 1.392660
C16 C18 1.385868
C17 H38 1.081785
C17 C18 1.389569
C18 H39 1.082950
C19 C21 1.525551
C19 H40 1.092017
C19 C22 1.522627
C20 H41 1.092100
C20 H42 1.090159
C20 C23 1.520023
C21 H44 1.091030
C21 H45 1.091963
C21 H43 1.090866
C22 H46 1.091339
C22 H47 1.090196
C22 H48 1.091118
C23 H50 1.088744
C23 C25 1.505607
C23 H49 1.093718
C26 H51 1.091283
C26 H52 1.086665
C26 H53 1.089195
C27 C28 1.511157
C27 H54 1.091118
C27 H55 1.089232
C28 H56 1.089714
C28 H58 1.090789
C28 H57 1.090512

Solvation input

CPCM Dielectric -0.03540217Eh

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 -1664.20705014 Eh
Nuclear Repulsion 3107.66478156 Eh
Electronic Energy -4771.87183171 Eh
One Electron Energy -8459.39574731 Eh
Two Electron Energy 3687.52391560 Eh
Potential Energy -3322.13594193 Eh
Kinetic Energy 1657.92889179 Eh
Virial Ratio 2.00378675
Dispersion correction -0.034078589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.30752 7.73626 0.42874
y 4.28885 -4.43260 -0.14375
z -21.18615 20.16949 -1.01666
μ [Debye] 2.82822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20705014 Eh
Final Single Point Energy -1664.24112873
CPCM Dielectric -0.03540217 Eh
Nuclear Repulsion 3107.66478156 Eh
Dispersion correction -0.034078589 Eh

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