GENERAL INFO

Title: Carbosulfan_CONF328_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386263
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 1.727944
S1 N5 1.652931
O2 C10 1.339970
O2 C7 1.467047
O3 C14 1.379848
O3 C23 1.353695
O4 C23 1.209210
N5 C18 1.458646
N5 C17 1.462886
N6 C23 1.354584
N6 C26 1.460681
C7 C11 1.514737
C7 C8 1.551514
C7 C12 1.515552
C8 C9 1.496906
C8 H28 1.091898
C8 H27 1.092029
C9 C13 1.383049
C9 C10 1.383124
C10 C14 1.383894
C11 H30 1.091162
C11 H31 1.091298
C11 H29 1.090454
C12 H33 1.090381
C12 H34 1.091464
C12 H32 1.091154
C13 H35 1.082498
C13 C15 1.392846
C14 C16 1.384479
C15 H36 1.081332
C15 C16 1.390790
C16 H37 1.082534
C17 H39 1.094117
C17 H38 1.094738
C17 C19 1.518497
C18 H40 1.092055
C18 C20 1.525966
C18 H41 1.094958
C19 H42 1.094331
C19 C21 1.522328
C19 H43 1.092318
C20 C22 1.523746
C20 H45 1.094418
C20 H44 1.092836
C21 H47 1.092606
C21 H46 1.094445
C21 C24 1.520906
C22 H49 1.094116
C22 H48 1.094112
C22 C25 1.520571
C24 H50 1.091850
C24 H52 1.090636
C24 H51 1.091784
C25 H55 1.091661
C25 H53 1.090828
C25 H54 1.091644
C26 H57 1.089194
C26 H58 1.085821
C26 H56 1.089783

Solvation input

CPCM Dielectric -0.03360435Eh

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 -1514.91078634 Eh
Nuclear Repulsion 2792.86315428 Eh
Electronic Energy -4307.77394063 Eh
One Electron Energy -7625.32368014 Eh
Two Electron Energy 3317.54973951 Eh
Potential Energy -3024.00798945 Eh
Kinetic Energy 1509.09720311 Eh
Virial Ratio 2.00385236
Dispersion correction -0.033806512 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.87195 12.28396 1.41201
y -2.78579 3.03717 0.25138
z -29.68713 27.50507 -2.18206
μ [Debye] 6.63713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91078634 Eh
Final Single Point Energy -1514.94459285
CPCM Dielectric -0.03360435 Eh
Nuclear Repulsion 2792.86315428 Eh
Dispersion correction -0.033806512 Eh

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