GENERAL INFO

Title: Carbosulfan_CONF726_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386419
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 1.650251
S1 N6 1.728212
O2 C7 1.462448
O2 C10 1.341797
O3 C14 1.375628
O3 C23 1.346944
O4 C23 1.208267
N5 C17 1.459303
N5 C18 1.461366
N6 C23 1.356518
N6 C26 1.456086
C7 C8 1.546460
C7 C11 1.513036
C7 C12 1.518811
C8 H27 1.094122
C8 H28 1.091017
C8 C9 1.498424
C9 C13 1.382047
C9 C10 1.385308
C10 C14 1.383894
C11 H31 1.091340
C11 H30 1.090440
C11 H29 1.091461
C12 H32 1.091136
C12 H33 1.091939
C12 H34 1.090695
C13 H35 1.082768
C13 C15 1.392939
C14 C16 1.385819
C15 C16 1.389689
C15 H36 1.081721
C16 H37 1.082896
C17 H39 1.092217
C17 H38 1.093227
C17 C19 1.527141
C18 H40 1.095026
C18 C20 1.521713
C18 H41 1.090558
C19 H43 1.093191
C19 C21 1.525537
C19 H42 1.094816
C20 H44 1.094429
C20 H45 1.094349
C20 C22 1.524638
C21 H47 1.093135
C21 C24 1.522249
C21 H46 1.094659
C22 H49 1.094648
C22 C25 1.520503
C22 H48 1.094218
C24 H52 1.092370
C24 H50 1.091014
C24 H51 1.091132
C25 H53 1.091047
C25 H55 1.091910
C25 H54 1.091820
C26 H57 1.089495
C26 H58 1.091717
C26 H56 1.086437

Solvation input

CPCM Dielectric -0.02582057Eh

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 -1514.92505101 Eh
Nuclear Repulsion 2797.72580116 Eh
Electronic Energy -4312.65085217 Eh
One Electron Energy -7634.36867783 Eh
Two Electron Energy 3321.71782566 Eh
Potential Energy -3024.01812706 Eh
Kinetic Energy 1509.09307606 Eh
Virial Ratio 2.00386456
Dispersion correction -0.033353869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.59188 16.55362 -0.03826
y -11.36405 10.41191 -0.95214
z -32.98607 31.16616 -1.81992
μ [Debye] 5.22160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92505101 Eh
Final Single Point Energy -1514.95840488
CPCM Dielectric -0.02582057 Eh
Nuclear Repulsion 2797.72580116 Eh
Dispersion correction -0.033353869 Eh

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