GENERAL INFO

Title: Carbosulfan_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386357
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 1.656725
S1 N6 1.729632
O2 C7 1.464941
O2 C10 1.339675
O3 C23 1.345862
O3 C14 1.376957
O4 C23 1.211536
N5 C18 1.461685
N5 C17 1.464289
N6 C23 1.353840
N6 C26 1.459307
C7 C8 1.550984
C7 C12 1.514897
C7 C11 1.515770
C8 C9 1.497721
C8 H27 1.091637
C8 H28 1.092421
C9 C10 1.383695
C9 C13 1.382972
C10 C14 1.385175
C11 H29 1.091063
C11 H31 1.091303
C11 H30 1.090430
C12 H34 1.090465
C12 H33 1.091331
C12 H32 1.091697
C13 H35 1.082392
C13 C15 1.392896
C14 C16 1.385449
C15 C16 1.390680
C15 H36 1.081342
C16 H37 1.082625
C17 C19 1.518260
C17 H38 1.093335
C17 H39 1.093550
C18 H41 1.094619
C18 C20 1.524674
C18 H40 1.091765
C19 H42 1.091363
C19 C21 1.524995
C19 H43 1.093809
C20 H44 1.093069
C20 C22 1.523185
C20 H45 1.094576
C21 H46 1.094868
C21 H47 1.093938
C21 C24 1.520420
C22 H49 1.094082
C22 H48 1.094257
C22 C25 1.520435
C24 H52 1.091942
C24 H51 1.091585
C24 H50 1.090622
C25 H54 1.090611
C25 H55 1.091631
C25 H53 1.091721
C26 H58 1.085335
C26 H56 1.089587
C26 H57 1.089670

Solvation input

CPCM Dielectric -0.03234542Eh

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 -1514.91205833 Eh
Nuclear Repulsion 2852.52156607 Eh
Electronic Energy -4367.43362441 Eh
One Electron Energy -7744.14750256 Eh
Two Electron Energy 3376.71387816 Eh
Potential Energy -3024.01075810 Eh
Kinetic Energy 1509.09869977 Eh
Virial Ratio 2.00385221
Dispersion correction -0.035883287 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.28603 1.31426 0.02823
y -1.68037 0.82208 -0.85829
z -29.61676 27.36241 -2.25434
μ [Debye] 6.13176

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91205833 Eh
Final Single Point Energy -1514.94794162
CPCM Dielectric -0.03234542 Eh
Nuclear Repulsion 2852.52156607 Eh
Dispersion correction -0.035883287 Eh

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