GENERAL INFO

Title: Carbosulfan_CONF1172_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386350
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 1.654955
S1 N6 1.729541
O2 C10 1.344956
O2 C7 1.466286
O3 C23 1.341102
O3 C14 1.373338
O4 C23 1.211594
N5 C17 1.464177
N5 C18 1.461299
N6 C26 1.458175
N6 C23 1.355831
C7 C12 1.518105
C7 C11 1.512254
C7 C8 1.544865
C8 H28 1.090527
C8 H27 1.093820
C8 C9 1.497127
C9 C10 1.386531
C9 C13 1.380786
C10 C14 1.381887
C11 H31 1.090138
C11 H29 1.090906
C11 H30 1.090780
C12 H32 1.091753
C12 H33 1.090410
C12 H34 1.090755
C13 C15 1.394126
C13 H35 1.082418
C14 C16 1.389726
C15 C16 1.388471
C15 H36 1.081452
C16 H37 1.082292
C17 C19 1.519690
C17 H39 1.093246
C17 H38 1.095795
C18 H40 1.090699
C18 H41 1.094938
C18 C20 1.524848
C19 C21 1.524184
C19 H42 1.091880
C19 H43 1.093916
C20 C22 1.526783
C20 H45 1.093095
C20 H44 1.093092
C21 H46 1.094508
C21 H47 1.093976
C21 C24 1.520899
C22 H48 1.092487
C22 H49 1.094351
C22 C25 1.522782
C24 H51 1.091540
C24 H50 1.090709
C24 H52 1.092478
C25 H55 1.090702
C25 H54 1.090697
C25 H53 1.092065
C26 H58 1.085119
C26 H57 1.089578
C26 H56 1.088033

Solvation input

CPCM Dielectric -0.03343294Eh

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 -1514.91043576 Eh
Nuclear Repulsion 2765.19096328 Eh
Electronic Energy -4280.10139903 Eh
One Electron Energy -7569.46500214 Eh
Two Electron Energy 3289.36360311 Eh
Potential Energy -3024.00862602 Eh
Kinetic Energy 1509.09819026 Eh
Virial Ratio 2.00385147
Dispersion correction -0.033727419 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.27439 9.11833 -0.15606
y 5.30633 -5.76966 -0.46333
z -14.58594 13.15667 -1.42927
μ [Debye] 3.83958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91043576 Eh
Final Single Point Energy -1514.94416318
CPCM Dielectric -0.03343294 Eh
Nuclear Repulsion 2765.19096328 Eh
Dispersion correction -0.033727419 Eh

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