GENERAL INFO

Title: Carbosulfan_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386243
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 1.730212
S1 N5 1.655548
O2 C10 1.340552
O2 C7 1.466955
O3 C14 1.375999
O3 C23 1.345780
O4 C23 1.211394
N5 C17 1.461625
N5 C18 1.463761
N6 C23 1.353872
N6 C26 1.459183
C7 C8 1.550287
C7 C11 1.515980
C7 C12 1.514527
C8 H27 1.091698
C8 C9 1.497253
C8 H28 1.092342
C9 C13 1.382734
C9 C10 1.384057
C10 C14 1.385588
C11 H30 1.091766
C11 H29 1.090457
C11 H31 1.091391
C12 H32 1.090885
C12 H33 1.090291
C12 H34 1.091019
C13 C15 1.392757
C13 H35 1.082438
C14 C16 1.385739
C15 C16 1.390282
C15 H36 1.081362
C16 H37 1.082592
C17 H39 1.092122
C17 H38 1.093552
C17 C19 1.525340
C18 H41 1.094188
C18 H40 1.093437
C18 C20 1.517590
C19 H43 1.092250
C19 C21 1.526637
C19 H42 1.094814
C20 H45 1.091595
C20 H44 1.093853
C20 C22 1.524241
C21 C24 1.522798
C21 H46 1.094251
C21 H47 1.092533
C22 H49 1.093925
C22 H48 1.095042
C22 C25 1.520195
C24 H52 1.092030
C24 H50 1.090631
C24 H51 1.090715
C25 H55 1.091930
C25 H53 1.091639
C25 H54 1.090625
C26 H57 1.090233
C26 H56 1.085587
C26 H58 1.089435

Solvation input

CPCM Dielectric -0.03279902Eh

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 -1514.91120401 Eh
Nuclear Repulsion 2832.39744635 Eh
Electronic Energy -4347.30865036 Eh
One Electron Energy -7703.91514705 Eh
Two Electron Energy 3356.60649670 Eh
Potential Energy -3024.00379107 Eh
Kinetic Energy 1509.09258706 Eh
Virial Ratio 2.00385571
Dispersion correction -0.035086307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.78440 13.54500 -0.23941
y -13.87059 12.54318 -1.32741
z -24.87210 22.85019 -2.02191
μ [Debye] 6.17790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91120401 Eh
Final Single Point Energy -1514.94629032
CPCM Dielectric -0.03279902 Eh
Nuclear Repulsion 2832.39744635 Eh
Dispersion correction -0.035086307 Eh

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