GENERAL INFO

Title: Carbosulfan_CONF482_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386466
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 1.650473
S1 N6 1.728283
O2 C10 1.341890
O2 C7 1.462583
O3 C14 1.374456
O3 C23 1.347575
O4 C23 1.208129
N5 C17 1.458924
N5 C18 1.462170
N6 C23 1.355976
N6 C26 1.456500
C7 C8 1.546005
C7 C11 1.512218
C7 C12 1.518854
C8 H27 1.094245
C8 H28 1.091057
C8 C9 1.498513
C9 C10 1.385389
C9 C13 1.382045
C10 C14 1.384454
C11 H31 1.091211
C11 H30 1.090460
C11 H29 1.091450
C12 H34 1.091941
C12 H32 1.090852
C12 H33 1.091191
C13 H35 1.082752
C13 C15 1.393006
C14 C16 1.386214
C15 C16 1.389902
C15 H36 1.081704
C16 H37 1.082891
C17 H38 1.094429
C17 H39 1.091758
C17 C19 1.525060
C18 H41 1.089124
C18 C20 1.521869
C18 H40 1.095602
C19 H43 1.094024
C19 H42 1.094872
C19 C21 1.523261
C20 H45 1.094450
C20 H44 1.093281
C20 C22 1.527335
C21 C24 1.520710
C21 H46 1.094578
C21 H47 1.094507
C22 H49 1.092972
C22 H48 1.094831
C22 C25 1.522713
C24 H52 1.091934
C24 H50 1.091230
C24 H51 1.092101
C25 H53 1.091221
C25 H54 1.092373
C25 H55 1.091102
C26 H57 1.088578
C26 H56 1.085758
C26 H58 1.090937

Solvation input

CPCM Dielectric -0.02572440Eh

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 -1514.92481041 Eh
Nuclear Repulsion 2831.95635826 Eh
Electronic Energy -4346.88116867 Eh
One Electron Energy -7702.84781848 Eh
Two Electron Energy 3355.96664981 Eh
Potential Energy -3024.01765414 Eh
Kinetic Energy 1509.09284373 Eh
Virial Ratio 2.00386455
Dispersion correction -0.034692811 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.47567 13.30766 -0.16801
y -13.63498 12.64673 -0.98824
z -27.83120 25.94366 -1.88754
μ [Debye] 5.43236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92481041 Eh
Final Single Point Energy -1514.95950322
CPCM Dielectric -0.0257244 Eh
Nuclear Repulsion 2831.95635826 Eh
Dispersion correction -0.034692811 Eh

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