GENERAL INFO

Title: Carbosulfan_CONF610_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386215
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 1.659890
S1 N6 1.728590
O2 C10 1.342771
O2 C7 1.464169
O3 C14 1.378191
O3 C23 1.345062
O4 C23 1.211767
N5 C18 1.462482
N5 C17 1.465238
N6 C23 1.355552
N6 C26 1.458315
C7 C11 1.518532
C7 C8 1.545101
C7 C12 1.512107
C8 C9 1.498284
C8 H27 1.090523
C8 H28 1.093875
C9 C13 1.382088
C9 C10 1.385303
C10 C14 1.383428
C11 H30 1.090729
C11 H29 1.091860
C11 H31 1.090248
C12 H33 1.090929
C12 H34 1.090987
C12 H32 1.090045
C13 C15 1.393341
C13 H35 1.082396
C14 C16 1.386232
C15 H36 1.081422
C15 C16 1.389654
C16 H37 1.082610
C17 H39 1.092937
C17 H38 1.094929
C17 C19 1.520942
C18 C20 1.519962
C18 H41 1.097621
C18 H40 1.091905
C19 H42 1.092441
C19 C21 1.527139
C19 H43 1.093136
C20 C22 1.524346
C20 H44 1.091880
C20 H45 1.094259
C21 H46 1.094218
C21 C24 1.522242
C21 H47 1.092739
C22 H49 1.092898
C22 H48 1.092711
C22 C25 1.521683
C24 H51 1.090967
C24 H52 1.091824
C24 H50 1.090710
C25 H53 1.091976
C25 H54 1.090689
C25 H55 1.090781
C26 H57 1.090079
C26 H56 1.085105
C26 H58 1.088552

Solvation input

CPCM Dielectric -0.03175464Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.91007336 Eh
Nuclear Repulsion 2809.97254050 Eh
Electronic Energy -4324.88261387 Eh
One Electron Energy -7659.47581999 Eh
Two Electron Energy 3334.59320612 Eh
Potential Energy -3024.00836044 Eh
Kinetic Energy 1509.09828708 Eh
Virial Ratio 2.00385116
Dispersion correction -0.034751428 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.92184 13.62817 -0.29367
y -1.51304 0.44938 -1.06366
z -25.85981 24.20048 -1.65933
μ [Debye] 5.06512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91007336 Eh
Final Single Point Energy -1514.94482479
CPCM Dielectric -0.03175464 Eh
Nuclear Repulsion 2809.9725405 Eh
Dispersion correction -0.034751428 Eh

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