GENERAL INFO

Title: Carbosulfan_CONF239_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386531
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 1.645202
S1 N6 1.732280
O2 C7 1.462443
O2 C10 1.343189
O3 C14 1.375169
O3 C23 1.346334
O4 C23 1.208170
N5 C18 1.457284
N5 C17 1.458001
N6 C23 1.358912
N6 C26 1.456917
C7 C12 1.520761
C7 C11 1.512057
C7 C8 1.542931
C8 H27 1.094609
C8 H28 1.090738
C8 C9 1.498760
C9 C10 1.387375
C9 C13 1.381141
C10 C14 1.385018
C11 H30 1.090358
C11 H31 1.090654
C11 H29 1.091293
C12 H34 1.091909
C12 H33 1.090990
C12 H32 1.090737
C13 H35 1.082741
C13 C15 1.393070
C14 C16 1.387665
C15 H36 1.081770
C15 C16 1.388789
C16 H37 1.082932
C17 H39 1.092797
C17 H38 1.096600
C17 C19 1.521179
C18 H40 1.091213
C18 C20 1.524256
C18 H41 1.096066
C19 H43 1.093014
C19 H42 1.094579
C19 C21 1.524969
C20 H44 1.091852
C20 H45 1.094663
C20 C22 1.523614
C21 H46 1.092986
C21 H47 1.093278
C21 C24 1.522014
C22 H49 1.094547
C22 C25 1.520069
C22 H48 1.094914
C24 H50 1.091404
C24 H51 1.091077
C24 H52 1.092372
C25 H55 1.091967
C25 H54 1.091220
C25 H53 1.091459
C26 H56 1.088066
C26 H58 1.091448
C26 H57 1.086375

Solvation input

CPCM Dielectric -0.02558966Eh

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 -1514.92339298 Eh
Nuclear Repulsion 2783.33253219 Eh
Electronic Energy -4298.25592517 Eh
One Electron Energy -7605.97267430 Eh
Two Electron Energy 3307.71674913 Eh
Potential Energy -3024.01241129 Eh
Kinetic Energy 1509.08901831 Eh
Virial Ratio 2.00386616
Dispersion correction -0.033784229 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.70970 13.79577 0.08608
y -6.69259 6.07081 -0.62177
z -25.37495 23.70715 -1.66781
μ [Debye] 4.52953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92339298 Eh
Final Single Point Energy -1514.9571772
CPCM Dielectric -0.02558966 Eh
Nuclear Repulsion 2783.33253219 Eh
Dispersion correction -0.033784229 Eh

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