GENERAL INFO

Title: Carbosulfan_CONF418_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386485
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 1.664392
S1 N6 1.720484
O2 C10 1.339408
O2 C7 1.461518
O3 C23 1.345809
O3 C14 1.377783
O4 C23 1.208507
N5 C18 1.463368
N5 C17 1.463000
N6 C23 1.358215
N6 C26 1.457888
C7 C11 1.518282
C7 C12 1.514195
C7 C8 1.549602
C8 H27 1.091464
C8 C9 1.497775
C8 H28 1.093369
C9 C13 1.382238
C9 C10 1.385078
C10 C14 1.383729
C11 H29 1.092015
C11 H31 1.090866
C11 H30 1.091247
C12 H33 1.091457
C12 H32 1.090580
C12 H34 1.091497
C13 C15 1.392918
C13 H35 1.082769
C14 C16 1.385625
C15 C16 1.389615
C15 H36 1.081650
C16 H37 1.082876
C17 H39 1.091840
C17 H38 1.097621
C17 C19 1.520804
C18 H40 1.093219
C18 C20 1.518631
C18 H41 1.098353
C19 C21 1.525380
C19 H43 1.094514
C19 H42 1.091981
C20 C22 1.522244
C20 H45 1.094649
C20 H44 1.092914
C21 H47 1.094295
C21 H46 1.093071
C21 C24 1.521906
C22 H49 1.092571
C22 C25 1.520683
C22 H48 1.094643
C24 H51 1.091221
C24 H52 1.091333
C24 H50 1.092462
C25 H53 1.092009
C25 H55 1.090992
C25 H54 1.092156
C26 H57 1.090243
C26 H56 1.085480
C26 H58 1.089530

Solvation input

CPCM Dielectric -0.02601360Eh

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 -1514.92583621 Eh
Nuclear Repulsion 2774.65677847 Eh
Electronic Energy -4289.58261468 Eh
One Electron Energy -7588.55980802 Eh
Two Electron Energy 3298.97719334 Eh
Potential Energy -3024.02835124 Eh
Kinetic Energy 1509.10251502 Eh
Virial Ratio 2.00385880
Dispersion correction -0.032846092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.53335 19.08155 -0.45180
y -0.99529 -0.17180 -1.16708
z -23.79023 22.55349 -1.23674
μ [Debye] 4.47222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92583621 Eh
Final Single Point Energy -1514.95868231
CPCM Dielectric -0.0260136 Eh
Nuclear Repulsion 2774.65677847 Eh
Dispersion correction -0.032846092 Eh

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