GENERAL INFO

Title: Carbosulfan_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386326
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 N6 1.730192
S1 N5 1.656799
O2 C10 1.340914
O2 C7 1.467003
O3 C14 1.376523
O3 C23 1.345320
O4 C23 1.211671
N5 C17 1.461706
N5 C18 1.462568
N6 C23 1.354290
N6 C26 1.458377
C7 C8 1.550568
C7 C11 1.515361
C7 C12 1.515474
C8 H28 1.091783
C8 H27 1.092268
C8 C9 1.496529
C9 C13 1.382702
C9 C10 1.384012
C10 C14 1.385050
C11 H30 1.091542
C11 H29 1.090382
C11 H31 1.091009
C12 H32 1.091121
C12 H33 1.090497
C12 H34 1.091414
C13 C15 1.392670
C13 H35 1.082458
C14 C16 1.385674
C15 C16 1.390141
C15 H36 1.081370
C16 H37 1.082528
C17 H39 1.090275
C17 H38 1.094852
C17 C19 1.533164
C18 H41 1.094456
C18 H40 1.092888
C18 C20 1.518007
C19 H43 1.094267
C19 H42 1.093474
C19 C21 1.525645
C20 H45 1.090990
C20 H44 1.093938
C20 C22 1.524339
C21 H46 1.091526
C21 C24 1.520530
C21 H47 1.094189
C22 H49 1.093855
C22 H48 1.095066
C22 C25 1.520415
C24 H50 1.091907
C24 H52 1.090834
C24 H51 1.092118
C25 H54 1.092147
C25 H55 1.091591
C25 H53 1.090631
C26 H56 1.090034
C26 H58 1.085185
C26 H57 1.088413

Solvation input

CPCM Dielectric -0.03209292Eh

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 -1514.90915354 Eh
Nuclear Repulsion 2871.02622346 Eh
Electronic Energy -4385.93537700 Eh
One Electron Energy -7781.17014577 Eh
Two Electron Energy 3395.23476878 Eh
Potential Energy -3024.01460114 Eh
Kinetic Energy 1509.10544760 Eh
Virial Ratio 2.00384579
Dispersion correction -0.036937626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.39276 10.05524 -0.33752
y -15.63791 14.39756 -1.24035
z -23.59932 21.65677 -1.94255
μ [Debye] 5.92075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90915354 Eh
Final Single Point Energy -1514.94609117
CPCM Dielectric -0.03209292 Eh
Nuclear Repulsion 2871.02622346 Eh
Dispersion correction -0.036937626 Eh

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