GENERAL INFO

Title: Carbosulfan_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386185
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 1.650280
S1 N6 1.732270
O2 C10 1.339509
O2 C7 1.464930
O3 C14 1.375903
O3 C23 1.345305
O4 C23 1.211656
N5 C18 1.463613
N5 C17 1.460367
N6 C26 1.457361
N6 C23 1.355094
C7 C8 1.550729
C7 C11 1.516024
C7 C12 1.515322
C8 H28 1.091996
C8 H27 1.091903
C8 C9 1.497546
C9 C13 1.382860
C9 C10 1.383922
C10 C14 1.385300
C11 H29 1.091619
C11 H31 1.090198
C11 H30 1.091641
C12 H34 1.090923
C12 H32 1.090198
C12 H33 1.091604
C13 C15 1.392739
C13 H35 1.082405
C14 C16 1.385961
C15 C16 1.390147
C15 H36 1.081396
C16 H37 1.082604
C17 H38 1.092958
C17 H39 1.091927
C17 C19 1.523553
C18 C20 1.519175
C18 H41 1.092916
C18 H40 1.091945
C19 C21 1.522647
C19 H43 1.095121
C19 H42 1.092614
C20 H45 1.092059
C20 H44 1.093869
C20 C22 1.523708
C21 C24 1.521063
C21 H47 1.094459
C21 H46 1.091843
C22 H49 1.093896
C22 H48 1.094834
C22 C25 1.520321
C24 H52 1.092003
C24 H51 1.091762
C24 H50 1.091389
C25 H54 1.091961
C25 H55 1.091429
C25 H53 1.090532
C26 H58 1.085385
C26 H56 1.089771
C26 H57 1.090242

Solvation input

CPCM Dielectric -0.03217570Eh

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 -1514.90997110 Eh
Nuclear Repulsion 2878.23581167 Eh
Electronic Energy -4393.14578277 Eh
One Electron Energy -7795.73590430 Eh
Two Electron Energy 3402.59012153 Eh
Potential Energy -3024.01522264 Eh
Kinetic Energy 1509.10525154 Eh
Virial Ratio 2.00384646
Dispersion correction -0.037615372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.54943 9.29092 -0.25852
y -13.52070 12.48715 -1.03355
z -22.43792 20.33096 -2.10696
μ [Debye] 6.00120

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9099711 Eh
Final Single Point Energy -1514.94758647
CPCM Dielectric -0.0321757 Eh
Nuclear Repulsion 2878.23581167 Eh
Dispersion correction -0.037615372 Eh

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