GENERAL INFO

Title: Benfuracarb_CONF323_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387236
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 1.655052
S1 N8 1.724106
O2 C12 1.339290
O2 C9 1.463654
O3 C16 1.375807
O3 C24 1.344933
O4 C24 1.207721
O5 C27 1.437230
O5 C25 1.324121
O6 C25 1.208245
N7 C20 1.460359
N7 C19 1.472693
N8 C24 1.358442
N8 C26 1.457144
C9 C14 1.517324
C9 C13 1.513873
C9 C10 1.548667
C10 H30 1.093525
C10 H29 1.091310
C10 C11 1.498109
C11 C12 1.385169
C11 C15 1.382393
C12 C16 1.384357
C13 H32 1.090509
C13 H33 1.091118
C13 H31 1.091521
C14 H34 1.090677
C14 H36 1.091954
C14 H35 1.091215
C15 H37 1.082737
C15 C17 1.392769
C16 C18 1.385742
C17 H38 1.081707
C17 C18 1.389540
C18 H39 1.082966
C19 C22 1.522714
C19 H40 1.091972
C19 C21 1.525569
C20 H42 1.090174
C20 H41 1.092125
C20 C23 1.519654
C21 H44 1.091818
C21 H43 1.090956
C21 H45 1.090793
C22 H47 1.090267
C22 H48 1.091136
C22 H46 1.091283
C23 H50 1.088507
C23 C25 1.504842
C23 H49 1.093748
C26 H53 1.090128
C26 H51 1.085713
C26 H52 1.088440
C27 H54 1.089025
C27 H55 1.091238
C27 C28 1.511031
C28 H56 1.090441
C28 H58 1.090916
C28 H57 1.089530

Solvation input

CPCM Dielectric -0.03553778Eh

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 -1664.20711887 Eh
Nuclear Repulsion 3125.57006154 Eh
Electronic Energy -4789.77718041 Eh
One Electron Energy -8495.18245400 Eh
Two Electron Energy 3705.40527359 Eh
Potential Energy -3322.14428683 Eh
Kinetic Energy 1657.93716796 Eh
Virial Ratio 2.00378178
Dispersion correction -0.034820163 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.40013 12.70717 0.30704
y 3.33714 -3.54166 -0.20453
z -19.63475 18.62908 -1.00567
μ [Debye] 2.72277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20711887 Eh
Final Single Point Energy -1664.24193904
CPCM Dielectric -0.03553778 Eh
Nuclear Repulsion 3125.57006154 Eh
Dispersion correction -0.034820163 Eh

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