GENERAL INFO

Title: Carbosulfan_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386524
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 1.723463
S1 N5 1.653336
O2 C10 1.340889
O2 C7 1.461703
O3 C14 1.373733
O3 C23 1.346189
O4 C23 1.208428
N5 C18 1.460476
N5 C17 1.461878
N6 C23 1.359103
N6 C26 1.455929
C7 C8 1.545790
C7 C11 1.512160
C7 C12 1.518974
C8 H28 1.091075
C8 H27 1.094257
C8 C9 1.498772
C9 C10 1.385771
C9 C13 1.382037
C10 C14 1.383643
C11 H29 1.090585
C11 H30 1.091037
C11 H31 1.091250
C12 H32 1.092049
C12 H34 1.091090
C12 H33 1.090833
C13 C15 1.393108
C13 H35 1.082797
C14 C16 1.386778
C15 C16 1.389432
C15 H36 1.081783
C16 H37 1.082995
C17 H38 1.091095
C17 H39 1.096592
C17 C19 1.523802
C18 C20 1.519303
C18 H40 1.092321
C18 H41 1.097042
C19 C21 1.522824
C19 H42 1.095212
C19 H43 1.094718
C20 C22 1.523451
C20 H44 1.094651
C20 H45 1.092632
C21 H47 1.094800
C21 H46 1.093014
C21 C24 1.520782
C22 C25 1.521002
C22 H48 1.093957
C22 H49 1.094712
C24 H52 1.092023
C24 H50 1.091201
C24 H51 1.092058
C25 H53 1.092009
C25 H54 1.091989
C25 H55 1.091161
C26 H58 1.089164
C26 H57 1.086595
C26 H56 1.091130

Solvation input

CPCM Dielectric -0.02552269Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92715402 Eh
Nuclear Repulsion 2773.83563376 Eh
Electronic Energy -4288.76278777 Eh
One Electron Energy -7586.92424912 Eh
Two Electron Energy 3298.16146135 Eh
Potential Energy -3024.02745004 Eh
Kinetic Energy 1509.10029602 Eh
Virial Ratio 2.00386115
Dispersion correction -0.032833737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.97562 16.80816 -0.16746
y -5.51854 4.41168 -1.10687
z -27.63319 26.15611 -1.47707
μ [Debye] 4.71087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92715402 Eh
Final Single Point Energy -1514.95998775
CPCM Dielectric -0.02552269 Eh
Nuclear Repulsion 2773.83563376 Eh
Dispersion correction -0.032833737 Eh

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