GENERAL INFO

Title: Carbosulfan_CONF504_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386226
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 1.734611
S1 N5 1.641272
O2 C10 1.342326
O2 C7 1.464784
O3 C14 1.378193
O3 C23 1.346034
O4 C23 1.212404
N5 C17 1.457035
N5 C18 1.458767
N6 C23 1.354490
N6 C26 1.458278
C7 C8 1.543870
C7 C11 1.511767
C7 C12 1.518938
C8 H27 1.093790
C8 H28 1.090470
C8 C9 1.498689
C9 C10 1.386538
C9 C13 1.381535
C10 C14 1.383797
C11 H30 1.090899
C11 H29 1.090939
C11 H31 1.090027
C12 H34 1.091791
C12 H33 1.090773
C12 H32 1.090207
C13 H35 1.082426
C13 C15 1.393532
C14 C16 1.387125
C15 C16 1.389358
C15 H36 1.081401
C16 H37 1.082644
C17 H39 1.093195
C17 H38 1.094092
C17 C19 1.523164
C18 C20 1.525995
C18 H41 1.093947
C18 H40 1.091248
C19 H43 1.092733
C19 C21 1.523505
C19 H42 1.092291
C20 H45 1.094240
C20 H44 1.090798
C20 C22 1.525640
C21 C24 1.520885
C21 H46 1.094098
C21 H47 1.094132
C22 H49 1.093106
C22 C25 1.522170
C22 H48 1.094739
C24 H51 1.090652
C24 H50 1.091614
C24 H52 1.091588
C25 H54 1.090918
C25 H53 1.090698
C25 H55 1.091942
C26 H56 1.090165
C26 H57 1.089627
C26 H58 1.085292

Solvation input

CPCM Dielectric -0.03255749Eh

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 -1514.90975033 Eh
Nuclear Repulsion 2798.07340452 Eh
Electronic Energy -4312.98315485 Eh
One Electron Energy -7635.70685394 Eh
Two Electron Energy 3322.72369908 Eh
Potential Energy -3024.00780430 Eh
Kinetic Energy 1509.09805396 Eh
Virial Ratio 2.00385111
Dispersion correction -0.033939400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.56626 16.48863 -0.07763
y -13.29721 12.78712 -0.51009
z -27.27374 25.35253 -1.92121
μ [Debye] 5.05638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90975033 Eh
Final Single Point Energy -1514.94368973
CPCM Dielectric -0.03255749 Eh
Nuclear Repulsion 2798.07340452 Eh
Dispersion correction -0.033939400 Eh

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