GENERAL INFO

Title: Carbosulfan_CONF261_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386521
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 1.638041
S1 N6 1.727753
O2 C10 1.341217
O2 C7 1.461205
O3 C14 1.375075
O3 C23 1.346683
O4 C23 1.208469
N5 C18 1.457443
N5 C17 1.456797
N6 C23 1.357399
N6 C26 1.456815
C7 C11 1.519947
C7 C12 1.512134
C7 C8 1.544379
C8 H28 1.094258
C8 H27 1.090814
C8 C9 1.499104
C9 C13 1.381277
C9 C10 1.387276
C10 C14 1.384317
C11 H29 1.091904
C11 H31 1.090740
C11 H30 1.090966
C12 H32 1.091318
C12 H34 1.090479
C12 H33 1.091028
C13 C15 1.393229
C13 H35 1.082787
C14 C16 1.387399
C15 C16 1.388988
C15 H36 1.081711
C16 H37 1.082904
C17 H38 1.094705
C17 H39 1.091342
C17 C19 1.526931
C18 H40 1.093927
C18 H41 1.091953
C18 C20 1.522371
C19 H43 1.091201
C19 H42 1.094650
C19 C21 1.525777
C20 H45 1.094709
C20 H44 1.094948
C20 C22 1.523339
C21 H46 1.094869
C21 C24 1.522636
C21 H47 1.093221
C22 H48 1.094563
C22 H49 1.094434
C22 C25 1.520711
C24 H51 1.092261
C24 H52 1.091251
C24 H50 1.091211
C25 H53 1.091718
C25 H55 1.091125
C25 H54 1.091899
C26 H57 1.090137
C26 H56 1.085353
C26 H58 1.088328

Solvation input

CPCM Dielectric -0.02582942Eh

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 -1514.92347037 Eh
Nuclear Repulsion 2746.26165298 Eh
Electronic Energy -4261.18512335 Eh
One Electron Energy -7531.86920480 Eh
Two Electron Energy 3270.68408145 Eh
Potential Energy -3024.01763687 Eh
Kinetic Energy 1509.09416650 Eh
Virial Ratio 2.00386278
Dispersion correction -0.032381054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.39912 20.52012 -0.87900
y -0.53494 -0.48565 -1.02059
z -28.34105 27.05552 -1.28553
μ [Debye] 4.73267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92347037 Eh
Final Single Point Energy -1514.95585143
CPCM Dielectric -0.02582942 Eh
Nuclear Repulsion 2746.26165298 Eh
Dispersion correction -0.032381054 Eh

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