GENERAL INFO

Title: Carbosulfan_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386229
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 N5 1.648824
S1 N6 1.728778
O2 C10 1.342622
O2 C7 1.464467
O3 C23 1.345704
O3 C14 1.380139
O4 C23 1.211881
N5 C18 1.461273
N5 C17 1.458472
N6 C23 1.355438
N6 C26 1.457819
C7 C12 1.512448
C7 C11 1.518493
C7 C8 1.543575
C8 C9 1.497501
C8 H28 1.093830
C8 H27 1.090519
C9 C10 1.387133
C9 C13 1.381136
C10 C14 1.383767
C11 H30 1.090690
C11 H29 1.091881
C11 H31 1.090284
C12 H33 1.090947
C12 H32 1.090185
C12 H34 1.091011
C13 H35 1.082388
C13 C15 1.393089
C14 C16 1.387550
C15 H36 1.081431
C15 C16 1.388604
C16 H37 1.082617
C17 H38 1.095513
C17 H39 1.090232
C17 C19 1.522798
C18 H41 1.095989
C18 C20 1.519231
C18 H40 1.093409
C19 H42 1.093297
C19 H43 1.090957
C19 C21 1.526305
C20 H44 1.093782
C20 H45 1.094126
C20 C22 1.522800
C21 H47 1.094152
C21 H46 1.092796
C21 C24 1.523637
C22 C25 1.521098
C22 H49 1.092246
C22 H48 1.094456
C24 H50 1.091056
C24 H52 1.090588
C24 H51 1.090654
C25 H54 1.090772
C25 H53 1.091689
C25 H55 1.091556
C26 H58 1.089709
C26 H56 1.085772
C26 H57 1.089847

Solvation input

CPCM Dielectric -0.03279238Eh

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 -1514.91140889 Eh
Nuclear Repulsion 2769.86520133 Eh
Electronic Energy -4284.77661022 Eh
One Electron Energy -7579.40499018 Eh
Two Electron Energy 3294.62837996 Eh
Potential Energy -3024.01773015 Eh
Kinetic Energy 1509.10632126 Eh
Virial Ratio 2.00384671
Dispersion correction -0.033875435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.71480 23.45383 -1.26097
y -1.18374 0.03026 -1.15348
z -15.19949 14.67540 -0.52410
μ [Debye] 4.54352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91140889 Eh
Final Single Point Energy -1514.94528432
CPCM Dielectric -0.03279238 Eh
Nuclear Repulsion 2769.86520133 Eh
Dispersion correction -0.033875435 Eh

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