GENERAL INFO

Title: Carbosulfan_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386606
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 1.652591
S1 N6 1.727354
O2 C10 1.339170
O2 C7 1.463858
O3 C14 1.374165
O3 C23 1.345941
O4 C23 1.208173
N5 C18 1.461847
N5 C17 1.457806
N6 C26 1.457196
N6 C23 1.357434
C7 C8 1.550425
C7 C11 1.514932
C7 C12 1.517220
C8 H27 1.093181
C8 H28 1.091636
C8 C9 1.497769
C9 C13 1.382944
C9 C10 1.384278
C10 C14 1.384861
C11 H31 1.091427
C11 H30 1.090495
C11 H29 1.091585
C12 H33 1.091639
C12 H34 1.090766
C12 H32 1.091159
C13 C15 1.392594
C13 H35 1.082866
C14 C16 1.385852
C15 C16 1.390211
C15 H36 1.081802
C16 H37 1.082900
C17 H38 1.095569
C17 H39 1.092098
C17 C19 1.524165
C18 C20 1.518695
C18 H41 1.094916
C18 H40 1.093764
C19 H43 1.093144
C19 H42 1.094802
C19 C21 1.522840
C20 H45 1.091903
C20 H44 1.094480
C20 C22 1.523647
C21 C24 1.520975
C21 H46 1.094630
C21 H47 1.094438
C22 H49 1.094556
C22 H48 1.095043
C22 C25 1.520706
C24 H52 1.092054
C24 H50 1.091181
C24 H51 1.092017
C25 H53 1.092101
C25 H54 1.091972
C25 H55 1.091039
C26 H58 1.086875
C26 H56 1.091706
C26 H57 1.090952

Solvation input

CPCM Dielectric -0.02617260Eh

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 -1514.92720532 Eh
Nuclear Repulsion 2814.29034282 Eh
Electronic Energy -4329.21754815 Eh
One Electron Energy -7667.61875989 Eh
Two Electron Energy 3338.40121174 Eh
Potential Energy -3024.01647068 Eh
Kinetic Energy 1509.08926536 Eh
Virial Ratio 2.00386852
Dispersion correction -0.033570867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.21717 12.99548 -0.22169
y -14.04869 12.94076 -1.10793
z -23.45112 21.61616 -1.83496
μ [Debye] 5.47740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92720532 Eh
Final Single Point Energy -1514.96077619
CPCM Dielectric -0.0261726 Eh
Nuclear Repulsion 2814.29034282 Eh
Dispersion correction -0.033570867 Eh

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