GENERAL INFO

Title: Carbosulfan_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386401
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 N6 1.730446
S1 N5 1.652818
O2 C7 1.462884
O2 C10 1.340998
O3 C14 1.374392
O3 C23 1.348324
O4 C23 1.208564
N5 C18 1.458811
N5 C17 1.462956
N6 C23 1.354885
N6 C26 1.456272
C7 C8 1.547374
C7 C12 1.518941
C7 C11 1.512795
C8 C9 1.498762
C8 H27 1.094014
C8 H28 1.091060
C9 C10 1.384127
C9 C13 1.382710
C10 C14 1.383292
C11 H31 1.091506
C11 H30 1.091261
C11 H29 1.090504
C12 H32 1.091992
C12 H33 1.090708
C12 H34 1.091142
C13 C15 1.393190
C13 H35 1.082815
C14 C16 1.385303
C15 C16 1.390583
C15 H36 1.081784
C16 H37 1.082927
C17 C19 1.520335
C17 H38 1.094525
C17 H39 1.093087
C18 H41 1.092859
C18 H40 1.094344
C18 C20 1.528212
C19 C21 1.527245
C19 H43 1.092552
C19 H42 1.093687
C20 C22 1.525468
C20 H44 1.094740
C20 H45 1.092691
C21 H46 1.093112
C21 H47 1.094535
C21 C24 1.522559
C22 H48 1.093121
C22 H49 1.094759
C22 C25 1.522348
C24 H51 1.092093
C24 H52 1.091339
C24 H50 1.091227
C25 H54 1.091065
C25 H53 1.092311
C25 H55 1.091097
C26 H57 1.087236
C26 H58 1.091391
C26 H56 1.087386

Solvation input

CPCM Dielectric -0.02591187Eh

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 -1514.92298447 Eh
Nuclear Repulsion 2846.65708716 Eh
Electronic Energy -4361.58007163 Eh
One Electron Energy -7732.41695776 Eh
Two Electron Energy 3370.83688613 Eh
Potential Energy -3024.01455609 Eh
Kinetic Energy 1509.09157162 Eh
Virial Ratio 2.00386419
Dispersion correction -0.035899416 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.35485 15.95346 -0.40139
y -13.25296 12.06162 -1.19134
z -23.69598 21.96623 -1.72975
μ [Debye] 5.43519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92298447 Eh
Final Single Point Energy -1514.95888388
CPCM Dielectric -0.02591187 Eh
Nuclear Repulsion 2846.65708716 Eh
Dispersion correction -0.035899416 Eh

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