GENERAL INFO

Title: Carbosulfan_CONF235_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386532
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 1.645150
S1 N6 1.731166
O2 C7 1.463149
O2 C10 1.343182
O3 C14 1.374862
O3 C23 1.346657
O4 C23 1.208134
N5 C18 1.457473
N5 C17 1.457912
N6 C23 1.358522
N6 C26 1.457139
C7 C12 1.520571
C7 C8 1.543473
C7 C11 1.511674
C8 H27 1.094607
C8 H28 1.090745
C8 C9 1.498873
C9 C10 1.387319
C9 C13 1.381150
C10 C14 1.384732
C11 H31 1.090600
C11 H29 1.091232
C11 H30 1.090472
C12 H34 1.091839
C12 H33 1.090950
C12 H32 1.090705
C13 H35 1.082752
C13 C15 1.393180
C14 C16 1.387635
C15 H36 1.081788
C15 C16 1.388830
C16 H37 1.082940
C17 H38 1.096612
C17 C19 1.520943
C17 H39 1.092903
C18 C20 1.524426
C18 H40 1.091165
C18 H41 1.095941
C19 H43 1.093007
C19 H42 1.094550
C19 C21 1.524887
C20 H44 1.092088
C20 H45 1.094614
C20 C22 1.523580
C21 H46 1.093038
C21 H47 1.093259
C21 C24 1.521869
C22 H49 1.094560
C22 C25 1.519973
C22 H48 1.094906
C24 H50 1.091421
C24 H51 1.091117
C24 H52 1.092420
C25 H54 1.091972
C25 H53 1.091278
C25 H55 1.091281
C26 H57 1.088662
C26 H58 1.086272
C26 H56 1.091403

Solvation input

CPCM Dielectric -0.02544877Eh

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 -1514.92353932 Eh
Nuclear Repulsion 2781.52200033 Eh
Electronic Energy -4296.44553965 Eh
One Electron Energy -7602.38965796 Eh
Two Electron Energy 3305.94411831 Eh
Potential Energy -3024.01689201 Eh
Kinetic Energy 1509.09335268 Eh
Virial Ratio 2.00386337
Dispersion correction -0.033693021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.84953 13.93274 0.08321
y -6.45153 5.85229 -0.59924
z -25.13697 23.52430 -1.61267
μ [Debye] 4.37803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92353932 Eh
Final Single Point Energy -1514.95723235
CPCM Dielectric -0.02544877 Eh
Nuclear Repulsion 2781.52200033 Eh
Dispersion correction -0.033693021 Eh

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