GENERAL INFO

Title: Carbosulfan_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386593
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 1.640662
S1 N6 1.727114
O2 C10 1.341737
O2 C7 1.462579
O3 C23 1.346718
O3 C14 1.375430
O4 C23 1.208491
N5 C18 1.459128
N5 C17 1.457327
N6 C23 1.358186
N6 C26 1.456790
C7 C12 1.511885
C7 C11 1.519698
C7 C8 1.544027
C8 C9 1.498427
C8 H28 1.094371
C8 H27 1.090880
C9 C10 1.388006
C9 C13 1.380927
C10 C14 1.384401
C11 H30 1.091016
C11 H29 1.091967
C11 H31 1.090752
C12 H33 1.091247
C12 H32 1.090642
C12 H34 1.090939
C13 H35 1.082757
C13 C15 1.393113
C14 C16 1.387787
C15 H36 1.081682
C15 C16 1.388514
C16 H37 1.082933
C17 H38 1.093962
C17 C19 1.527013
C17 H39 1.091477
C18 H40 1.094523
C18 C20 1.523295
C18 H41 1.090966
C19 H43 1.091814
C19 H42 1.094314
C19 C21 1.525721
C20 C22 1.521700
C20 H44 1.094816
C20 H45 1.094727
C21 H46 1.094780
C21 C24 1.522385
C21 H47 1.093051
C22 H48 1.093132
C22 C25 1.520863
C22 H49 1.094631
C24 H50 1.091199
C24 H51 1.091240
C24 H52 1.092405
C25 H55 1.091013
C25 H53 1.091814
C25 H54 1.092078
C26 H57 1.088785
C26 H58 1.086199
C26 H56 1.091006

Solvation input

CPCM Dielectric -0.02608381Eh

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 -1514.92413440 Eh
Nuclear Repulsion 2750.47050713 Eh
Electronic Energy -4265.39464153 Eh
One Electron Energy -7540.37351012 Eh
Two Electron Energy 3274.97886859 Eh
Potential Energy -3024.01369897 Eh
Kinetic Energy 1509.08956457 Eh
Virial Ratio 2.00386628
Dispersion correction -0.032622381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.56802 28.31195 -1.25607
y -1.79575 0.74385 -1.05190
z -14.50210 13.98348 -0.51862
μ [Debye] 4.36803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9241344 Eh
Final Single Point Energy -1514.95675678
CPCM Dielectric -0.02608381 Eh
Nuclear Repulsion 2750.47050713 Eh
Dispersion correction -0.032622381 Eh

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