GENERAL INFO

Title: Carbosulfan_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386195
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 1.637076
S1 N6 1.730028
O2 C7 1.464485
O2 C10 1.341665
O3 C14 1.379325
O3 C23 1.346116
O4 C23 1.211856
N5 C17 1.458609
N5 C18 1.455985
N6 C23 1.355329
N6 C26 1.457824
C7 C8 1.545492
C7 C11 1.512620
C7 C12 1.517786
C8 C9 1.497574
C8 H27 1.093483
C8 H28 1.090775
C9 C13 1.381497
C9 C10 1.386511
C10 C14 1.384070
C11 H30 1.091201
C11 H31 1.090978
C11 H29 1.090160
C12 H32 1.091794
C12 H34 1.090786
C12 H33 1.090241
C13 C15 1.393040
C13 H35 1.082405
C14 C16 1.387217
C15 C16 1.388761
C15 H36 1.081423
C16 H37 1.082691
C17 C19 1.521275
C17 H38 1.092073
C17 H39 1.093293
C18 H40 1.090216
C18 H41 1.095810
C18 C20 1.522884
C19 H42 1.094741
C19 C21 1.522442
C19 H43 1.094868
C20 C22 1.526073
C20 H44 1.091707
C20 H45 1.093689
C21 H46 1.094109
C21 C24 1.520653
C21 H47 1.094099
C22 H48 1.092987
C22 H49 1.094377
C22 C25 1.523012
C24 H50 1.091592
C24 H52 1.090648
C24 H51 1.091465
C25 H54 1.090765
C25 H53 1.090744
C25 H55 1.091144
C26 H57 1.088538
C26 H56 1.085899
C26 H58 1.090279

Solvation input

CPCM Dielectric -0.03306245Eh

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 -1514.91070691 Eh
Nuclear Repulsion 2742.69473243 Eh
Electronic Energy -4257.60543934 Eh
One Electron Energy -7525.06966454 Eh
Two Electron Energy 3267.46422520 Eh
Potential Energy -3024.01158320 Eh
Kinetic Energy 1509.10087629 Eh
Virial Ratio 2.00384986
Dispersion correction -0.032706702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.89824 19.76461 -0.13363
y -7.21566 6.64125 -0.57441
z -26.42736 24.60061 -1.82675
μ [Debye] 4.87920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91070691 Eh
Final Single Point Energy -1514.94341361
CPCM Dielectric -0.03306245 Eh
Nuclear Repulsion 2742.69473243 Eh
Dispersion correction -0.032706702 Eh

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