GENERAL INFO

Title: Carbosulfan_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386191
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 1.653113
S1 N6 1.733702
O2 C10 1.341425
O2 C7 1.464765
O3 C23 1.347922
O3 C14 1.376837
O4 C23 1.211441
N5 C18 1.459502
N5 C17 1.463071
N6 C23 1.353421
N6 C26 1.456214
C7 C8 1.548304
C7 C12 1.513169
C7 C11 1.517671
C8 C9 1.497367
C8 H27 1.091186
C8 H28 1.093123
C9 C10 1.383697
C9 C13 1.382751
C10 C14 1.383880
C11 H29 1.090858
C11 H30 1.090357
C11 H31 1.091604
C12 H32 1.091176
C12 H33 1.090171
C12 H34 1.091497
C13 C15 1.393119
C13 H35 1.082451
C14 C16 1.385494
C15 C16 1.390569
C15 H36 1.081433
C16 H37 1.082634
C17 H38 1.092708
C17 H39 1.094389
C17 C19 1.519609
C18 C20 1.527979
C18 H40 1.092442
C18 H41 1.093739
C19 H42 1.092027
C19 H43 1.093126
C19 C21 1.527064
C20 H45 1.094607
C20 C22 1.525530
C20 H44 1.092791
C21 C24 1.522782
C21 H46 1.094177
C21 H47 1.092651
C22 C25 1.522319
C22 H48 1.094634
C22 H49 1.092567
C24 H52 1.091990
C24 H50 1.091344
C24 H51 1.090848
C25 H55 1.090641
C25 H54 1.091889
C25 H53 1.090869
C26 H58 1.088337
C26 H56 1.085925
C26 H57 1.089518

Solvation input

CPCM Dielectric -0.03200269Eh

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 -1514.90911855 Eh
Nuclear Repulsion 2859.86751615 Eh
Electronic Energy -4374.77663471 Eh
One Electron Energy -7758.95298550 Eh
Two Electron Energy 3384.17635079 Eh
Potential Energy -3024.01303992 Eh
Kinetic Energy 1509.10392137 Eh
Virial Ratio 2.00384678
Dispersion correction -0.036694170 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.28358 3.24072 -0.04286
y -1.48919 0.59768 -0.89151
z -31.76523 29.60173 -2.16351
μ [Debye] 5.94877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90911855 Eh
Final Single Point Energy -1514.94581272
CPCM Dielectric -0.03200269 Eh
Nuclear Repulsion 2859.86751615 Eh
Dispersion correction -0.036694170 Eh

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