GENERAL INFO

Title: Benfuracarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387255
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 1.657581
S1 N8 1.721858
O2 C12 1.339676
O2 C9 1.462161
O3 C24 1.346378
O3 C16 1.375304
O4 C24 1.207880
O5 C25 1.324645
O5 C27 1.435946
O6 C25 1.208390
N7 C19 1.472591
N7 C20 1.460912
N8 C24 1.359493
N8 C26 1.457561
C9 C14 1.518797
C9 C13 1.512717
C9 C10 1.546737
C10 C11 1.498394
C10 H29 1.091029
C10 H30 1.094085
C11 C12 1.385732
C11 C15 1.381987
C12 C16 1.383524
C13 H33 1.090425
C13 H31 1.090451
C13 H32 1.091289
C14 H36 1.092068
C14 H34 1.090823
C14 H35 1.091084
C15 H37 1.082837
C15 C17 1.393366
C16 C18 1.386151
C17 C18 1.389952
C17 H38 1.081728
C18 H39 1.082962
C19 H40 1.092025
C19 C22 1.523151
C19 C21 1.524526
C20 H42 1.089803
C20 H41 1.092989
C20 C23 1.522767
C21 H45 1.091587
C21 H44 1.091067
C21 H43 1.090189
C22 H47 1.091466
C22 H48 1.090451
C22 H46 1.090962
C23 C25 1.501932
C23 H50 1.094962
C23 H49 1.089798
C26 H53 1.085973
C26 H51 1.090419
C26 H52 1.090060
C27 C28 1.507074
C27 H55 1.092230
C27 H54 1.092416
C28 H56 1.090557
C28 H58 1.090360
C28 H57 1.090049

Solvation input

CPCM Dielectric -0.03459936Eh

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 -1664.20806352 Eh
Nuclear Repulsion 3224.87182951 Eh
Electronic Energy -4889.07989303 Eh
One Electron Energy -8694.40163488 Eh
Two Electron Energy 3805.32174185 Eh
Potential Energy -3322.13447111 Eh
Kinetic Energy 1657.92640759 Eh
Virial Ratio 2.00378886
Dispersion correction -0.037963769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.25805 3.40741 0.14936
y -0.20119 0.73955 0.53835
z -19.23912 18.26686 -0.97226
μ [Debye] 2.85025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20806352 Eh
Final Single Point Energy -1664.24602729
CPCM Dielectric -0.03459936 Eh
Nuclear Repulsion 3224.87182951 Eh
Dispersion correction -0.037963769 Eh

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