GENERAL INFO

Title: Carbosulfan_CONF610_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386439
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 1.660177
S1 N6 1.723646
O2 C10 1.341247
O2 C7 1.462657
O3 C14 1.375677
O3 C23 1.346531
O4 C23 1.208331
N5 C18 1.460765
N5 C17 1.464246
N6 C23 1.357473
N6 C26 1.458118
C7 C11 1.519064
C7 C8 1.545838
C7 C12 1.512443
C8 C9 1.498904
C8 H27 1.090903
C8 H28 1.094287
C9 C13 1.382211
C9 C10 1.385251
C10 C14 1.383437
C11 H30 1.091101
C11 H29 1.091995
C11 H31 1.090614
C12 H33 1.091235
C12 H34 1.091108
C12 H32 1.090504
C13 C15 1.393254
C13 H35 1.082755
C14 C16 1.385984
C15 H36 1.081755
C15 C16 1.389937
C16 H37 1.082938
C17 H39 1.093150
C17 H38 1.095353
C17 C19 1.521341
C18 C20 1.520877
C18 H41 1.098125
C18 H40 1.092078
C19 H42 1.092687
C19 C21 1.527136
C19 H43 1.093793
C20 C22 1.524791
C20 H44 1.092377
C20 H45 1.094610
C21 H46 1.094613
C21 C24 1.522382
C21 H47 1.093139
C22 H49 1.093211
C22 H48 1.092893
C22 C25 1.521772
C24 H51 1.091433
C24 H52 1.091849
C24 H50 1.090615
C25 H53 1.092402
C25 H54 1.091057
C25 H55 1.091357
C26 H57 1.091169
C26 H56 1.086332
C26 H58 1.090440

Solvation input

CPCM Dielectric -0.02540905Eh

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 -1514.92417397 Eh
Nuclear Repulsion 2805.99761331 Eh
Electronic Energy -4320.92178728 Eh
One Electron Energy -7651.32129585 Eh
Two Electron Energy 3330.39950857 Eh
Potential Energy -3024.01436625 Eh
Kinetic Energy 1509.09019228 Eh
Virial Ratio 2.00386589
Dispersion correction -0.034534240 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.24550 14.04915 -0.19635
y -1.25934 0.31308 -0.94627
z -25.66919 24.10673 -1.56247
μ [Debye] 4.66978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92417397 Eh
Final Single Point Energy -1514.95870821
CPCM Dielectric -0.02540905 Eh
Nuclear Repulsion 2805.99761331 Eh
Dispersion correction -0.034534240 Eh

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