GENERAL INFO

Title: Benfuracarb_CONF674_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387221
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 1.654688
S1 N8 1.724246
O2 C12 1.339341
O2 C9 1.464222
O3 C24 1.345184
O3 C16 1.376196
O4 C24 1.207592
O5 C25 1.323372
O5 C27 1.437981
O6 C25 1.208079
N7 C20 1.460081
N7 C19 1.472922
N8 C26 1.456809
N8 C24 1.358902
C9 C13 1.513683
C9 C10 1.548272
C9 C14 1.517432
C10 H30 1.093630
C10 H29 1.091342
C10 C11 1.498054
C11 C15 1.382351
C11 C12 1.385186
C12 C16 1.384160
C13 H31 1.091131
C13 H33 1.090519
C13 H32 1.091447
C14 H36 1.091165
C14 H34 1.091946
C14 H35 1.090719
C15 H37 1.082792
C15 C17 1.392640
C16 C18 1.385992
C17 H38 1.081797
C17 C18 1.389580
C18 H39 1.082943
C19 H40 1.091928
C19 C21 1.525342
C19 C22 1.522970
C20 H41 1.092560
C20 H42 1.090148
C20 C23 1.518121
C21 H45 1.090965
C21 H43 1.091729
C21 H44 1.090637
C22 H46 1.090138
C22 H47 1.091164
C22 H48 1.091357
C23 C25 1.504825
C23 H50 1.088600
C23 H49 1.094620
C26 H53 1.085737
C26 H52 1.090035
C26 H51 1.088082
C27 H54 1.092286
C27 C28 1.506980
C27 H55 1.092010
C28 H57 1.090274
C28 H56 1.090335
C28 H58 1.090364

Solvation input

CPCM Dielectric -0.03584279Eh

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 -1664.20840944 Eh
Nuclear Repulsion 3100.23797869 Eh
Electronic Energy -4764.44638812 Eh
One Electron Energy -8444.52851681 Eh
Two Electron Energy 3680.08212869 Eh
Potential Energy -3322.14115836 Eh
Kinetic Energy 1657.93274893 Eh
Virial Ratio 2.00378523
Dispersion correction -0.033498184 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.07345 8.62775 0.55429
y 3.65001 -3.81279 -0.16278
z -18.37482 17.36689 -1.00793
μ [Debye] 2.95294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20840944 Eh
Final Single Point Energy -1664.24190762
CPCM Dielectric -0.03584279 Eh
Nuclear Repulsion 3100.23797869 Eh
Dispersion correction -0.033498184 Eh

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