GENERAL INFO

Title: Carbosulfan_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386352
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 1.655088
S1 N6 1.731127
O2 C10 1.344961
O2 C7 1.466581
O3 C14 1.375757
O3 C23 1.345124
O4 C23 1.211327
N5 C18 1.463663
N5 C17 1.460503
N6 C26 1.458045
N6 C23 1.354743
C7 C12 1.512206
C7 C11 1.518979
C7 C8 1.544299
C8 H27 1.090531
C8 H28 1.093815
C8 C9 1.499027
C9 C13 1.382068
C9 C10 1.385860
C10 C14 1.384525
C11 H29 1.090530
C11 H30 1.092266
C11 H31 1.091623
C12 H32 1.090553
C12 H33 1.090093
C12 H34 1.091315
C13 C15 1.393425
C13 H35 1.082386
C14 C16 1.386722
C15 C16 1.389388
C15 H36 1.081455
C16 H37 1.082618
C17 H38 1.095029
C17 H39 1.091666
C17 C19 1.523808
C18 C20 1.519166
C18 H41 1.093786
C18 H40 1.092551
C19 H43 1.093303
C19 H42 1.094628
C19 C21 1.522636
C20 H45 1.091590
C20 H44 1.094121
C20 C22 1.526094
C21 C24 1.520683
C21 H46 1.094181
C21 H47 1.094004
C22 H49 1.094967
C22 H48 1.092591
C22 C25 1.522196
C24 H50 1.091762
C24 H51 1.090710
C24 H52 1.091629
C25 H53 1.092032
C25 H54 1.091077
C25 H55 1.090682
C26 H56 1.085612
C26 H57 1.089934
C26 H58 1.090076

Solvation input

CPCM Dielectric -0.03339763Eh

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 -1514.91188512 Eh
Nuclear Repulsion 2860.29089278 Eh
Electronic Energy -4375.20277791 Eh
One Electron Energy -7759.50386507 Eh
Two Electron Energy 3384.30108716 Eh
Potential Energy -3024.00240181 Eh
Kinetic Energy 1509.09051668 Eh
Virial Ratio 2.00385753
Dispersion correction -0.036553535 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.03664 12.89936 -0.13728
y -15.97211 14.94508 -1.02704
z -27.37108 25.14776 -2.22332
μ [Debye] 6.23482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91188512 Eh
Final Single Point Energy -1514.94843866
CPCM Dielectric -0.03339763 Eh
Nuclear Repulsion 2860.29089278 Eh
Dispersion correction -0.036553535 Eh

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