GENERAL INFO

Title: Carbosulfan_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386358
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 1.655804
S1 N6 1.734106
O2 C10 1.342103
O2 C7 1.466849
O3 C14 1.374815
O3 C23 1.347635
O4 C23 1.211662
N5 C18 1.464334
N5 C17 1.460188
N6 C23 1.352726
N6 C26 1.456055
C7 C8 1.548035
C7 C11 1.513565
C7 C12 1.517124
C8 H27 1.093112
C8 H28 1.091081
C8 C9 1.497494
C9 C13 1.382900
C9 C10 1.384367
C10 C14 1.385460
C11 H31 1.091085
C11 H30 1.090203
C11 H29 1.091668
C12 H34 1.091544
C12 H32 1.090283
C12 H33 1.090996
C13 C15 1.392795
C13 H35 1.082434
C14 C16 1.385872
C15 C16 1.389897
C15 H36 1.081489
C16 H37 1.082664
C17 H38 1.094851
C17 H39 1.091807
C17 C19 1.525676
C18 C20 1.518877
C18 H41 1.093869
C18 H40 1.092913
C19 H43 1.093466
C19 H42 1.094052
C19 C21 1.522434
C20 H45 1.091028
C20 H44 1.094182
C20 C22 1.526164
C21 C24 1.520685
C21 H46 1.094094
C21 H47 1.094244
C22 H49 1.095006
C22 H48 1.092681
C22 C25 1.522146
C24 H50 1.091718
C24 H51 1.090845
C24 H52 1.091914
C25 H54 1.091960
C25 H55 1.091017
C25 H53 1.090610
C26 H58 1.088267
C26 H56 1.089614
C26 H57 1.086055

Solvation input

CPCM Dielectric -0.03206446Eh

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 -1514.90978553 Eh
Nuclear Repulsion 2863.52602129 Eh
Electronic Energy -4378.43580682 Eh
One Electron Energy -7766.15447631 Eh
Two Electron Energy 3387.71866949 Eh
Potential Energy -3024.00928853 Eh
Kinetic Energy 1509.09950300 Eh
Virial Ratio 2.00385017
Dispersion correction -0.036161274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.69716 11.53481 -0.16235
y -15.19004 14.10489 -1.08515
z -25.41274 23.34382 -2.06892
μ [Debye] 5.95255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90978553 Eh
Final Single Point Energy -1514.94594681
CPCM Dielectric -0.03206446 Eh
Nuclear Repulsion 2863.52602129 Eh
Dispersion correction -0.036161274 Eh

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