GENERAL INFO

Title: Carbosulfan_CONF383_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386254
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 1.728891
S1 N5 1.641431
O2 C7 1.466147
O2 C10 1.342945
O3 C14 1.379711
O3 C23 1.348140
O4 C23 1.211835
N5 C17 1.457354
N5 C18 1.461106
N6 C23 1.354754
N6 C26 1.457591
C7 C8 1.546331
C7 C12 1.517688
C7 C11 1.511768
C8 H28 1.090584
C8 H27 1.093589
C8 C9 1.497370
C9 C13 1.381845
C9 C10 1.385687
C10 C14 1.382042
C11 H29 1.090884
C11 H31 1.090609
C11 H30 1.090049
C12 H33 1.090742
C12 H34 1.091748
C12 H32 1.090296
C13 H35 1.082472
C13 C15 1.393803
C14 C16 1.386415
C15 H36 1.081431
C15 C16 1.389545
C16 H37 1.083416
C17 H38 1.094888
C17 C19 1.524159
C17 H39 1.091524
C18 C20 1.522447
C18 H41 1.090747
C18 H40 1.093776
C19 C21 1.523274
C19 H42 1.094103
C19 H43 1.092995
C20 H44 1.094414
C20 H45 1.094966
C20 C22 1.522076
C21 H46 1.094115
C21 C24 1.520342
C21 H47 1.094514
C22 H48 1.092909
C22 C25 1.520740
C22 H49 1.094370
C24 H50 1.090637
C24 H52 1.091625
C24 H51 1.091856
C25 H53 1.091525
C25 H54 1.090707
C25 H55 1.091693
C26 H58 1.085953
C26 H57 1.088119
C26 H56 1.090412

Solvation input

CPCM Dielectric -0.03485869Eh

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 -1514.91208175 Eh
Nuclear Repulsion 2686.57072938 Eh
Electronic Energy -4201.48281113 Eh
One Electron Energy -7412.66170480 Eh
Two Electron Energy 3211.17889367 Eh
Potential Energy -3024.01147803 Eh
Kinetic Energy 1509.09939629 Eh
Virial Ratio 2.00385176
Dispersion correction -0.030714583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.48889 16.33286 -0.15603
y 17.10280 -16.57373 0.52907
z -1.90794 2.22710 0.31916
μ [Debye] 1.61984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91208175 Eh
Final Single Point Energy -1514.94279633
CPCM Dielectric -0.03485869 Eh
Nuclear Repulsion 2686.57072938 Eh
Dispersion correction -0.030714583 Eh

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