GENERAL INFO

Title: Carbosulfan_CONF479_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386233
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 1.732011
S1 N5 1.647908
O2 C7 1.464333
O2 C10 1.342962
O3 C23 1.348049
O3 C14 1.378398
O4 C23 1.211251
N5 C18 1.461801
N5 C17 1.459280
N6 C26 1.457938
N6 C23 1.353740
C7 C8 1.545106
C7 C11 1.511824
C7 C12 1.518990
C8 H27 1.093813
C8 H28 1.090503
C8 C9 1.498746
C9 C13 1.382071
C9 C10 1.385125
C10 C14 1.383502
C11 H30 1.090644
C11 H29 1.090080
C11 H31 1.091360
C12 H34 1.091797
C12 H33 1.090852
C12 H32 1.090279
C13 C15 1.393577
C13 H35 1.082403
C14 C16 1.386122
C15 H36 1.081403
C15 C16 1.389961
C16 H37 1.082575
C17 H39 1.092087
C17 H38 1.093533
C17 C19 1.527172
C18 H41 1.090383
C18 H40 1.094286
C18 C20 1.521877
C19 H43 1.092881
C19 C21 1.525457
C19 H42 1.094851
C20 H45 1.094652
C20 C22 1.522252
C20 H44 1.094404
C21 H47 1.092786
C21 C24 1.522360
C21 H46 1.094387
C22 H49 1.094427
C22 C25 1.520913
C22 H48 1.092652
C24 H52 1.092009
C24 H50 1.090749
C24 H51 1.090695
C25 H54 1.090753
C25 H55 1.091757
C25 H53 1.091667
C26 H58 1.088666
C26 H56 1.091018
C26 H57 1.085735

Solvation input

CPCM Dielectric -0.03178039Eh

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 -1514.91019157 Eh
Nuclear Repulsion 2798.51776561 Eh
Electronic Energy -4313.42795718 Eh
One Electron Energy -7636.20872930 Eh
Two Electron Energy 3322.78077212 Eh
Potential Energy -3024.00804770 Eh
Kinetic Energy 1509.09785613 Eh
Virial Ratio 2.00385153
Dispersion correction -0.034035966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.74211 20.60916 -0.13296
y -8.33828 7.25185 -1.08643
z -31.37349 29.46112 -1.91236
μ [Debye] 5.60070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91019157 Eh
Final Single Point Energy -1514.94422753
CPCM Dielectric -0.03178039 Eh
Nuclear Repulsion 2798.51776561 Eh
Dispersion correction -0.034035966 Eh

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