GENERAL INFO

Title: Carbosulfan_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386270
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 1.641787
S1 N6 1.730524
O2 C7 1.464700
O2 C10 1.343503
O3 C14 1.377090
O3 C23 1.346905
O4 C23 1.211796
N5 C18 1.460609
N5 C17 1.458940
N6 C23 1.354648
N6 C26 1.456124
C7 C8 1.543700
C7 C11 1.511443
C7 C12 1.519173
C8 C9 1.498186
C8 H28 1.090476
C8 H27 1.093942
C9 C13 1.381944
C9 C10 1.385691
C10 C14 1.383068
C11 H31 1.090830
C11 H29 1.090828
C11 H30 1.090127
C12 H34 1.091867
C12 H32 1.090337
C12 H33 1.090704
C13 C15 1.393366
C13 H35 1.082403
C14 C16 1.386624
C15 C16 1.389402
C15 H36 1.081390
C16 H37 1.082671
C17 H38 1.090945
C17 H39 1.095676
C17 C19 1.523084
C18 C20 1.521151
C18 H41 1.094396
C18 H40 1.092434
C19 H42 1.095220
C19 H43 1.094353
C19 C21 1.522579
C20 H45 1.094258
C20 C22 1.525581
C20 H44 1.093863
C21 H47 1.094505
C21 H46 1.092859
C21 C24 1.521030
C22 H49 1.092706
C22 H48 1.094397
C22 C25 1.522837
C24 H52 1.091676
C24 H50 1.090829
C24 H51 1.091584
C25 H53 1.090869
C25 H55 1.092196
C25 H54 1.090137
C26 H58 1.088637
C26 H57 1.086226
C26 H56 1.090741

Solvation input

CPCM Dielectric -0.03230483Eh

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 -1514.91046797 Eh
Nuclear Repulsion 2777.74818174 Eh
Electronic Energy -4292.65864971 Eh
One Electron Energy -7595.15668959 Eh
Two Electron Energy 3302.49803988 Eh
Potential Energy -3024.02016924 Eh
Kinetic Energy 1509.10970127 Eh
Virial Ratio 2.00384383
Dispersion correction -0.033614521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24346 17.01529 -0.22817
y -5.20265 4.22659 -0.97606
z -26.73248 24.95553 -1.77694
μ [Debye] 5.18569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91046797 Eh
Final Single Point Energy -1514.94408249
CPCM Dielectric -0.03230483 Eh
Nuclear Repulsion 2777.74818174 Eh
Dispersion correction -0.033614521 Eh

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