GENERAL INFO

Title: Carbosulfan_CONF1266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386610
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 N6 1.727056
S1 N5 1.651733
O2 C10 1.340840
O2 C7 1.462613
O3 C14 1.375230
O3 C23 1.346461
O4 C23 1.208664
N5 C17 1.457353
N5 C18 1.461786
N6 C23 1.357192
N6 C26 1.456862
C7 C8 1.546537
C7 C11 1.512682
C7 C12 1.519398
C8 H27 1.094166
C8 H28 1.090976
C8 C9 1.498939
C9 C13 1.382151
C9 C10 1.385245
C10 C14 1.382784
C11 H31 1.091104
C11 H30 1.090480
C11 H29 1.091441
C12 H34 1.091084
C12 H32 1.092048
C12 H33 1.090762
C13 C15 1.393293
C13 H35 1.082795
C14 C16 1.385961
C15 C16 1.390038
C15 H36 1.081731
C16 H37 1.082848
C17 H39 1.092006
C17 H38 1.095530
C17 C19 1.523981
C18 H40 1.093490
C18 C20 1.518081
C18 H41 1.094954
C19 H43 1.093010
C19 C21 1.522928
C19 H42 1.094655
C20 H44 1.094438
C20 H45 1.092132
C20 C22 1.523729
C21 C24 1.520805
C21 H46 1.094553
C21 H47 1.094425
C22 H49 1.094605
C22 H48 1.094958
C22 C25 1.519995
C24 H50 1.091085
C24 H52 1.091940
C24 H51 1.091913
C25 H53 1.091879
C25 H54 1.091972
C25 H55 1.091042
C26 H58 1.090648
C26 H56 1.090103
C26 H57 1.085912

Solvation input

CPCM Dielectric -0.02574730Eh

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 -1514.92754465 Eh
Nuclear Repulsion 2799.65967775 Eh
Electronic Energy -4314.58722240 Eh
One Electron Energy -7638.51420201 Eh
Two Electron Energy 3323.92697962 Eh
Potential Energy -3024.02843034 Eh
Kinetic Energy 1509.10088569 Eh
Virial Ratio 2.00386101
Dispersion correction -0.032804598 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.35670 14.13105 -0.22566
y -13.57128 12.54741 -1.02387
z -23.16007 21.52977 -1.63030
μ [Debye] 4.92683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92754465 Eh
Final Single Point Energy -1514.96034925
CPCM Dielectric -0.0257473 Eh
Nuclear Repulsion 2799.65967775 Eh
Dispersion correction -0.032804598 Eh

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