GENERAL INFO

Title: Carbosulfan_CONF385_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386494
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 1.725169
S1 N5 1.640329
O2 C10 1.340632
O2 C7 1.462729
O3 C14 1.376007
O3 C23 1.347783
O4 C23 1.208343
N5 C17 1.456163
N5 C18 1.458772
N6 C26 1.455054
N6 C23 1.357983
C7 C12 1.519116
C7 C11 1.512470
C7 C8 1.545540
C8 C9 1.498481
C8 H28 1.090852
C8 H27 1.094129
C9 C10 1.385859
C9 C13 1.381724
C10 C14 1.382719
C11 H29 1.090877
C11 H30 1.091267
C11 H31 1.090497
C12 H32 1.092084
C12 H34 1.091084
C12 H33 1.090780
C13 H35 1.082772
C13 C15 1.393468
C14 C16 1.386565
C15 H36 1.081783
C15 C16 1.389681
C16 H37 1.083024
C17 H39 1.090069
C17 H38 1.095433
C17 C19 1.524671
C18 H40 1.095809
C18 C20 1.524888
C18 H41 1.089873
C19 H43 1.094093
C19 H42 1.094838
C19 C21 1.524945
C20 H45 1.094908
C20 H44 1.094786
C20 C22 1.521618
C21 H46 1.093872
C21 C24 1.522354
C21 H47 1.093563
C22 C25 1.521102
C22 H48 1.093978
C22 H49 1.093805
C24 H50 1.091159
C24 H52 1.092248
C24 H51 1.091101
C25 H55 1.092102
C25 H53 1.091034
C25 H54 1.092021
C26 H56 1.088813
C26 H57 1.086970
C26 H58 1.091817

Solvation input

CPCM Dielectric -0.02740009Eh

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 -1514.92446650 Eh
Nuclear Repulsion 2725.07148807 Eh
Electronic Energy -4239.99595457 Eh
One Electron Energy -7489.48334690 Eh
Two Electron Energy 3249.48739233 Eh
Potential Energy -3024.01945411 Eh
Kinetic Energy 1509.09498762 Eh
Virial Ratio 2.00386290
Dispersion correction -0.032696379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.56432 18.47168 -0.09265
y 15.08641 -14.75786 0.32855
z -0.19590 -0.17332 -0.36922
μ [Debye] 1.27813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9244665 Eh
Final Single Point Energy -1514.95716288
CPCM Dielectric -0.02740009 Eh
Nuclear Repulsion 2725.07148807 Eh
Dispersion correction -0.032696379 Eh

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