GENERAL INFO

Title: Carbosulfan_CONF149_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386329
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 1.736489
S1 N5 1.639391
O2 C10 1.342388
O2 C7 1.463528
O3 C23 1.347059
O3 C14 1.377183
O4 C23 1.211857
N5 C17 1.457570
N5 C18 1.455029
N6 C23 1.353204
N6 C26 1.457530
C7 C8 1.545667
C7 C12 1.512796
C7 C11 1.518931
C8 H27 1.090765
C8 H28 1.093672
C8 C9 1.498545
C9 C10 1.385621
C9 C13 1.382128
C10 C14 1.385401
C11 H30 1.090722
C11 H29 1.091714
C11 H31 1.090346
C12 H34 1.090754
C12 H32 1.090028
C12 H33 1.091160
C13 H35 1.082411
C13 C15 1.393073
C14 C16 1.386476
C15 C16 1.389656
C15 H36 1.081443
C16 H37 1.082614
C17 H39 1.090496
C17 H38 1.095281
C17 C19 1.523724
C18 C20 1.523996
C18 H40 1.093537
C18 H41 1.094133
C19 H42 1.094409
C19 H43 1.090789
C19 C21 1.523941
C20 H44 1.093075
C20 H45 1.093018
C20 C22 1.522872
C21 H46 1.094447
C21 H47 1.094696
C21 C24 1.519964
C22 H49 1.094168
C22 H48 1.094178
C22 C25 1.520426
C24 H50 1.090733
C24 H51 1.091655
C24 H52 1.091569
C25 H55 1.090729
C25 H53 1.091553
C25 H54 1.091575
C26 H56 1.085560
C26 H58 1.090500
C26 H57 1.089575

Solvation input

CPCM Dielectric -0.03228324Eh

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 -1514.90982697 Eh
Nuclear Repulsion 2837.62316326 Eh
Electronic Energy -4352.53299023 Eh
One Electron Energy -7714.64078800 Eh
Two Electron Energy 3362.10779777 Eh
Potential Energy -3024.00995727 Eh
Kinetic Energy 1509.10013029 Eh
Virial Ratio 2.00384978
Dispersion correction -0.035563608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.97183 3.30767 -0.66416
y -4.36570 3.31693 -1.04877
z -33.43448 31.57623 -1.85824
μ [Debye] 5.68027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90982697 Eh
Final Single Point Energy -1514.94539058
CPCM Dielectric -0.03228324 Eh
Nuclear Repulsion 2837.62316326 Eh
Dispersion correction -0.035563608 Eh

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