GENERAL INFO

Title: Carbosulfan_CONF877_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386182
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 1.665577
S1 N6 1.725243
O2 C10 1.340534
O2 C7 1.466335
O3 C23 1.344654
O3 C14 1.379242
O4 C23 1.211322
N5 C18 1.464326
N5 C17 1.464466
N6 C23 1.357161
N6 C26 1.458763
C7 C8 1.548576
C7 C11 1.517141
C7 C12 1.513933
C8 H27 1.091222
C8 C9 1.497198
C8 H28 1.092839
C9 C13 1.382166
C9 C10 1.385197
C10 C14 1.384826
C11 H30 1.091472
C11 H29 1.090282
C11 H31 1.090883
C12 H33 1.090971
C12 H32 1.090307
C12 H34 1.091163
C13 H35 1.082470
C13 C15 1.392812
C14 C16 1.386293
C15 H36 1.081420
C15 C16 1.389584
C16 H37 1.082600
C17 H38 1.096670
C17 H39 1.091463
C17 C19 1.520328
C18 C20 1.519304
C18 H41 1.097614
C18 H40 1.092070
C19 C21 1.526004
C19 H43 1.094051
C19 H42 1.091495
C20 C22 1.524553
C20 H44 1.091718
C20 H45 1.094295
C21 H47 1.093757
C21 H46 1.092625
C21 C24 1.522343
C22 H49 1.092856
C22 H48 1.092735
C22 C25 1.521647
C24 H50 1.090735
C24 H51 1.091049
C24 H52 1.092122
C25 H54 1.092004
C25 H55 1.090681
C25 H53 1.090669
C26 H57 1.090370
C26 H56 1.085492
C26 H58 1.089032

Solvation input

CPCM Dielectric -0.03228251Eh

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 -1514.91100838 Eh
Nuclear Repulsion 2799.65432304 Eh
Electronic Energy -4314.56533142 Eh
One Electron Energy -7638.71573103 Eh
Two Electron Energy 3324.15039961 Eh
Potential Energy -3024.00525718 Eh
Kinetic Energy 1509.09424880 Eh
Virial Ratio 2.00385447
Dispersion correction -0.034203828 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.52904 18.10279 -0.42624
y -3.81924 2.65230 -1.16694
z -26.34300 24.90765 -1.43535
μ [Debye] 4.82517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91100838 Eh
Final Single Point Energy -1514.94521221
CPCM Dielectric -0.03228251 Eh
Nuclear Repulsion 2799.65432304 Eh
Dispersion correction -0.034203828 Eh

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