GENERAL INFO

Title: Carbosulfan_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386468
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 1.656515
S1 N6 1.722120
O2 C10 1.341206
O2 C7 1.462140
O3 C14 1.374431
O3 C23 1.345707
O4 C23 1.208077
N5 C18 1.460851
N5 C17 1.462345
N6 C23 1.358942
N6 C26 1.456536
C7 C8 1.545801
C7 C11 1.512469
C7 C12 1.519186
C8 H28 1.090935
C8 H27 1.094190
C8 C9 1.498604
C9 C10 1.385958
C9 C13 1.381971
C10 C14 1.383482
C11 H29 1.091101
C11 H30 1.091235
C11 H31 1.090535
C12 H32 1.092021
C12 H34 1.091035
C12 H33 1.090750
C13 C15 1.393163
C13 H35 1.082773
C14 C16 1.386868
C15 C16 1.389187
C15 H36 1.081752
C16 H37 1.082964
C17 C19 1.524222
C17 H39 1.097005
C17 H38 1.090104
C18 C20 1.519141
C18 H41 1.097544
C18 H40 1.092233
C19 C21 1.525170
C19 H42 1.093917
C19 H43 1.094871
C20 C22 1.523841
C20 H45 1.092739
C20 H44 1.094544
C21 H46 1.093253
C21 H47 1.092971
C21 C24 1.521940
C22 C25 1.520711
C22 H48 1.094040
C22 H49 1.094587
C24 H51 1.091357
C24 H50 1.091201
C24 H52 1.092404
C25 H54 1.091909
C25 H55 1.091913
C25 H53 1.091079
C26 H56 1.089399
C26 H58 1.086348
C26 H57 1.090971

Solvation input

CPCM Dielectric -0.02551950Eh

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 -1514.92659705 Eh
Nuclear Repulsion 2781.44919296 Eh
Electronic Energy -4296.37579001 Eh
One Electron Energy -7602.16364489 Eh
Two Electron Energy 3305.78785488 Eh
Potential Energy -3024.02599374 Eh
Kinetic Energy 1509.09939668 Eh
Virial Ratio 2.00386138
Dispersion correction -0.033131950 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.90487 15.83000 -0.07487
y -3.75076 2.74945 -1.00131
z -24.86419 23.31227 -1.55192
μ [Debye] 4.69832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92659705 Eh
Final Single Point Energy -1514.959729
CPCM Dielectric -0.0255195 Eh
Nuclear Repulsion 2781.44919296 Eh
Dispersion correction -0.033131950 Eh

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