GENERAL INFO

Title: Carbosulfan_CONF240_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386530
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 1.646156
S1 N6 1.729316
O2 C7 1.463203
O2 C10 1.343065
O3 C14 1.375381
O3 C23 1.346490
O4 C23 1.208141
N5 C18 1.457609
N5 C17 1.457980
N6 C23 1.358400
N6 C26 1.457167
C7 C12 1.520673
C7 C8 1.543550
C7 C11 1.511542
C8 H27 1.094514
C8 H28 1.090780
C8 C9 1.498904
C9 C10 1.387604
C9 C13 1.381032
C10 C14 1.384689
C11 H30 1.090492
C11 H31 1.091194
C11 H29 1.090513
C12 H32 1.091897
C12 H34 1.090941
C12 H33 1.090719
C13 H35 1.082748
C13 C15 1.393139
C14 C16 1.387801
C15 H36 1.081788
C15 C16 1.388706
C16 H37 1.082942
C17 C19 1.521003
C17 H38 1.096727
C17 H39 1.092889
C18 H40 1.091192
C18 H41 1.095928
C18 C20 1.524444
C19 C21 1.524922
C19 H43 1.092992
C19 H42 1.094563
C20 H45 1.094616
C20 H44 1.092277
C20 C22 1.523583
C21 H46 1.093038
C21 H47 1.093271
C21 C24 1.521849
C22 H49 1.094518
C22 C25 1.519872
C22 H48 1.094964
C24 H52 1.091432
C24 H50 1.091146
C24 H51 1.092441
C25 H55 1.091914
C25 H54 1.091274
C25 H53 1.091307
C26 H57 1.089286
C26 H56 1.091339
C26 H58 1.086023

Solvation input

CPCM Dielectric -0.02546126Eh

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 -1514.92370896 Eh
Nuclear Repulsion 2777.76504876 Eh
Electronic Energy -4292.68875772 Eh
One Electron Energy -7594.88252821 Eh
Two Electron Energy 3302.19377049 Eh
Potential Energy -3024.01533141 Eh
Kinetic Energy 1509.09162245 Eh
Virial Ratio 2.00386463
Dispersion correction -0.033519485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.08980 14.17924 0.08944
y -6.62278 6.02948 -0.59330
z -25.08439 23.51411 -1.57027
μ [Debye] 4.27276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92370896 Eh
Final Single Point Energy -1514.95722844
CPCM Dielectric -0.02546126 Eh
Nuclear Repulsion 2777.76504876 Eh
Dispersion correction -0.033519485 Eh

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