GENERAL INFO

Title: Carbosulfan_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386631
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 1.638773
S1 N6 1.725662
O2 C10 1.342228
O2 C7 1.462031
O3 C14 1.375268
O3 C23 1.346656
O4 C23 1.208080
N5 C18 1.455952
N5 C17 1.455255
N6 C23 1.357461
N6 C26 1.457024
C7 C11 1.520133
C7 C12 1.511986
C7 C8 1.543663
C8 C9 1.499148
C8 H27 1.090770
C8 H28 1.094674
C9 C13 1.381140
C9 C10 1.387781
C10 C14 1.385055
C11 H29 1.091914
C11 H31 1.090873
C11 H30 1.090827
C12 H34 1.090760
C12 H32 1.090483
C12 H33 1.091230
C13 C15 1.393372
C13 H35 1.082803
C14 C16 1.387835
C15 C16 1.388878
C15 H36 1.081775
C16 H37 1.082963
C17 H39 1.091113
C17 H38 1.096300
C17 C19 1.523613
C18 H40 1.093727
C18 H41 1.092659
C18 C20 1.522093
C19 H42 1.094643
C19 H43 1.091842
C19 C21 1.524294
C20 H45 1.094898
C20 H44 1.094939
C20 C22 1.522859
C21 H46 1.094589
C21 H47 1.094639
C21 C24 1.520296
C22 H48 1.094477
C22 H49 1.094528
C22 C25 1.520697
C24 H51 1.091908
C24 H50 1.091703
C24 H52 1.091206
C25 H53 1.091838
C25 H55 1.091097
C25 H54 1.091920
C26 H57 1.091217
C26 H56 1.086315
C26 H58 1.089719

Solvation input

CPCM Dielectric -0.02561129Eh

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 -1514.92432317 Eh
Nuclear Repulsion 2746.23761153 Eh
Electronic Energy -4261.16193470 Eh
One Electron Energy -7531.85466188 Eh
Two Electron Energy 3270.69272718 Eh
Potential Energy -3024.01186248 Eh
Kinetic Energy 1509.08753930 Eh
Virial Ratio 2.00386776
Dispersion correction -0.032118592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.95775 17.97741 -0.98034
y -1.10472 0.16284 -0.94189
z -27.78088 26.57682 -1.20406
μ [Debye] 4.61599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92432317 Eh
Final Single Point Energy -1514.95644177
CPCM Dielectric -0.02561129 Eh
Nuclear Repulsion 2746.23761153 Eh
Dispersion correction -0.032118592 Eh

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