GENERAL INFO

Title: Carbosulfan_CONF111_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386626
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N5 1.638798
S1 N6 1.725713
O2 C7 1.463524
O2 C10 1.343060
O3 C14 1.374937
O3 C23 1.346326
O4 C23 1.208159
N5 C18 1.455836
N5 C17 1.456245
N6 C23 1.357232
N6 C26 1.456805
C7 C12 1.520225
C7 C11 1.511692
C7 C8 1.542326
C8 C9 1.498745
C8 H27 1.094509
C8 H28 1.090683
C9 C13 1.380657
C9 C10 1.388396
C10 C14 1.384986
C11 H29 1.090247
C11 H30 1.090524
C11 H31 1.091147
C12 H34 1.091790
C12 H33 1.090877
C12 H32 1.090685
C13 C15 1.393243
C13 H35 1.082693
C14 C16 1.388245
C15 C16 1.388014
C15 H36 1.081739
C16 H37 1.083019
C17 H38 1.092107
C17 H39 1.094030
C17 C19 1.522509
C18 H40 1.091005
C18 H41 1.096066
C18 C20 1.522668
C19 C21 1.523255
C19 H42 1.094855
C19 H43 1.094923
C20 H44 1.091875
C20 H45 1.094448
C20 C22 1.524144
C21 C24 1.520789
C21 H47 1.094495
C21 H46 1.094451
C22 H48 1.094538
C22 C25 1.519733
C22 H49 1.094493
C24 H52 1.091964
C24 H51 1.091140
C24 H50 1.091863
C25 H54 1.091172
C25 H53 1.091437
C25 H55 1.091919
C26 H57 1.088708
C26 H56 1.085596
C26 H58 1.090566

Solvation input

CPCM Dielectric -0.02575524Eh

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 -1514.92461860 Eh
Nuclear Repulsion 2737.25733967 Eh
Electronic Energy -4252.18195827 Eh
One Electron Energy -7513.92240258 Eh
Two Electron Energy 3261.74044431 Eh
Potential Energy -3024.01939665 Eh
Kinetic Energy 1509.09477805 Eh
Virial Ratio 2.00386314
Dispersion correction -0.031691099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96094 17.90406 -0.05688
y -7.31679 6.89531 -0.42148
z -27.98094 26.33124 -1.64970
μ [Debye] 4.33031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9246186 Eh
Final Single Point Energy -1514.9563097
CPCM Dielectric -0.02575524 Eh
Nuclear Repulsion 2737.25733967 Eh
Dispersion correction -0.031691099 Eh

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