GENERAL INFO

Title: Carbosulfan_CONF1364_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386599
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 1.722751
S1 N5 1.667663
O2 C10 1.340010
O2 C7 1.463298
O3 C14 1.375619
O3 C23 1.346048
O4 C23 1.208313
N5 C17 1.465386
N5 C18 1.465414
N6 C26 1.458527
N6 C23 1.358252
C7 C11 1.518555
C7 C12 1.512789
C7 C8 1.546876
C8 H27 1.091032
C8 C9 1.498637
C8 H28 1.094045
C9 C13 1.382055
C9 C10 1.385685
C10 C14 1.383461
C11 H30 1.091094
C11 H29 1.092089
C11 H31 1.090810
C12 H33 1.091359
C12 H34 1.091462
C12 H32 1.090606
C13 H35 1.082842
C13 C15 1.393190
C14 C16 1.386323
C15 H36 1.081791
C15 C16 1.389604
C16 H37 1.082920
C17 H39 1.091771
C17 H38 1.097011
C17 C19 1.520581
C18 H40 1.093412
C18 H41 1.097308
C18 C20 1.519613
C19 C21 1.526829
C19 H43 1.094390
C19 H42 1.091776
C20 H45 1.092374
C20 H44 1.093299
C20 C22 1.527767
C21 H47 1.093973
C21 H46 1.093045
C21 C24 1.522454
C22 H49 1.092994
C22 H48 1.094394
C22 C25 1.523280
C24 H52 1.092418
C24 H50 1.091346
C24 H51 1.091308
C25 H55 1.091229
C25 H54 1.092626
C25 H53 1.090942
C26 H56 1.089771
C26 H58 1.090688
C26 H57 1.085838

Solvation input

CPCM Dielectric -0.02613630Eh

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 -1514.92453616 Eh
Nuclear Repulsion 2786.95169746 Eh
Electronic Energy -4301.87623362 Eh
One Electron Energy -7613.05229903 Eh
Two Electron Energy 3311.17606542 Eh
Potential Energy -3024.00690437 Eh
Kinetic Energy 1509.08236821 Eh
Virial Ratio 2.00387134
Dispersion correction -0.033461987 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.80806 11.52574 -0.28232
y -1.10149 0.12641 -0.97508
z -29.42599 27.99497 -1.43102
μ [Debye] 4.45962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92453616 Eh
Final Single Point Energy -1514.95799815
CPCM Dielectric -0.0261363 Eh
Nuclear Repulsion 2786.95169746 Eh
Dispersion correction -0.033461987 Eh

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