GENERAL INFO

Title: Carbosulfan_CONF1459_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386330
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 1.647160
S1 N6 1.734346
O2 C10 1.342346
O2 C7 1.466227
O3 C23 1.347381
O3 C14 1.377027
O4 C23 1.211692
N5 C18 1.459317
N5 C17 1.462753
N6 C26 1.457858
N6 C23 1.352707
C7 C8 1.546944
C7 C12 1.518520
C7 C11 1.512652
C8 C9 1.497975
C8 H27 1.093444
C8 H28 1.090681
C9 C10 1.384781
C9 C13 1.382244
C10 C14 1.384332
C11 H29 1.090764
C11 H31 1.090128
C11 H30 1.091278
C12 H34 1.090686
C12 H33 1.092295
C12 H32 1.091753
C13 H35 1.082379
C13 C15 1.393202
C14 C16 1.385933
C15 H36 1.081386
C15 C16 1.389975
C16 H37 1.082587
C17 H38 1.086611
C17 H39 1.094448
C17 C19 1.522125
C18 C20 1.526494
C18 H40 1.091919
C18 H41 1.092398
C19 H42 1.094102
C19 C21 1.526943
C19 H43 1.093154
C20 H44 1.091212
C20 H45 1.094337
C20 C22 1.526753
C21 H46 1.094459
C21 H47 1.092628
C21 C24 1.523416
C22 C25 1.522441
C22 H48 1.094428
C22 H49 1.092557
C24 H50 1.092153
C24 H52 1.090658
C24 H51 1.091649
C25 H53 1.090735
C25 H54 1.090652
C25 H55 1.092279
C26 H57 1.089742
C26 H58 1.089872
C26 H56 1.085518

Solvation input

CPCM Dielectric -0.03359737Eh

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 -1514.90888247 Eh
Nuclear Repulsion 2847.38382811 Eh
Electronic Energy -4362.29271057 Eh
One Electron Energy -7733.67216381 Eh
Two Electron Energy 3371.37945324 Eh
Potential Energy -3024.00100057 Eh
Kinetic Energy 1509.09211810 Eh
Virial Ratio 2.00385448
Dispersion correction -0.035962760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.31995 7.14362 -0.17633
y -5.36123 4.32055 -1.04068
z -35.25070 32.93407 -2.31663
μ [Debye] 6.47080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90888247 Eh
Final Single Point Energy -1514.94484523
CPCM Dielectric -0.03359737 Eh
Nuclear Repulsion 2847.38382811 Eh
Dispersion correction -0.035962760 Eh

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