GENERAL INFO

Title: Carbosulfan_CONF732_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386198
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 1.729290
S1 N5 1.638857
O2 C10 1.343951
O2 C7 1.465930
O3 C14 1.379506
O3 C23 1.347109
O4 C23 1.211682
N5 C18 1.460586
N5 C17 1.455189
N6 C23 1.354552
N6 C26 1.457110
C7 C8 1.545610
C7 C12 1.518423
C7 C11 1.511933
C8 H28 1.090563
C8 H27 1.093641
C8 C9 1.497574
C9 C13 1.381843
C9 C10 1.385696
C10 C14 1.382323
C11 H31 1.090886
C11 H30 1.090590
C11 H29 1.090107
C12 H33 1.090676
C12 H32 1.090293
C12 H34 1.091772
C13 C15 1.393718
C13 H35 1.082444
C14 C16 1.386479
C15 H36 1.081415
C15 C16 1.389446
C16 H37 1.083505
C17 H38 1.095086
C17 C19 1.523658
C17 H39 1.091508
C18 C20 1.520346
C18 H40 1.093030
C18 H41 1.092161
C19 H43 1.093273
C19 C21 1.522892
C19 H42 1.094486
C20 H44 1.094698
C20 H45 1.094790
C20 C22 1.521735
C21 C24 1.520246
C21 H46 1.094067
C21 H47 1.094504
C22 C25 1.520682
C22 H48 1.094075
C22 H49 1.094082
C24 H52 1.091829
C24 H50 1.091542
C24 H51 1.090637
C25 H55 1.091492
C25 H53 1.091594
C25 H54 1.090607
C26 H57 1.085352
C26 H56 1.088522
C26 H58 1.089855

Solvation input

CPCM Dielectric -0.03477307Eh

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 -1514.91237452 Eh
Nuclear Repulsion 2667.98767594 Eh
Electronic Energy -4182.90005046 Eh
One Electron Energy -7375.43663056 Eh
Two Electron Energy 3192.53658010 Eh
Potential Energy -3024.01799793 Eh
Kinetic Energy 1509.10562340 Eh
Virial Ratio 2.00384781
Dispersion correction -0.029963596 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.11546 19.02958 -0.08588
y 17.61615 -17.02815 0.58800
z -3.48077 3.77531 0.29454
μ [Debye] 1.68579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91237452 Eh
Final Single Point Energy -1514.94233812
CPCM Dielectric -0.03477307 Eh
Nuclear Repulsion 2667.98767594 Eh
Dispersion correction -0.029963596 Eh

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