GENERAL INFO

Title: Carbosulfan_CONF816_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386400
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 1.726125
S1 N5 1.650528
O2 C10 1.341932
O2 C7 1.463347
O3 C23 1.348085
O3 C14 1.375841
O4 C23 1.208302
N5 C18 1.460068
N5 C17 1.461921
N6 C26 1.456961
N6 C23 1.357044
C7 C11 1.519500
C7 C12 1.512194
C7 C8 1.545670
C8 H27 1.090832
C8 C9 1.499354
C8 H28 1.094230
C9 C13 1.382111
C9 C10 1.385512
C10 C14 1.383031
C11 H29 1.090869
C11 H31 1.091996
C11 H30 1.090797
C12 H33 1.091381
C12 H34 1.090949
C12 H32 1.090448
C13 H35 1.082830
C13 C15 1.393395
C14 C16 1.386138
C15 H36 1.081841
C15 C16 1.389962
C16 H37 1.082861
C17 H39 1.096608
C17 C19 1.524519
C17 H38 1.089498
C18 C20 1.519664
C18 H41 1.097963
C18 H40 1.092645
C19 H43 1.094727
C19 H42 1.094958
C19 C21 1.523402
C20 C22 1.522413
C20 H45 1.094493
C20 H44 1.093693
C21 H47 1.094726
C21 H46 1.092911
C21 C24 1.521086
C22 H49 1.092789
C22 C25 1.521416
C22 H48 1.094879
C24 H51 1.092062
C24 H50 1.091219
C24 H52 1.092096
C25 H55 1.091992
C25 H54 1.091048
C25 H53 1.091961
C26 H57 1.090048
C26 H56 1.090804
C26 H58 1.086124

Solvation input

CPCM Dielectric -0.02606304Eh

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 -1514.92629129 Eh
Nuclear Repulsion 2735.87383260 Eh
Electronic Energy -4250.80012389 Eh
One Electron Energy -7510.97138366 Eh
Two Electron Energy 3260.17125977 Eh
Potential Energy -3024.01788524 Eh
Kinetic Energy 1509.09159395 Eh
Virial Ratio 2.00386636
Dispersion correction -0.031331309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.55367 25.19854 -0.35512
y 1.58687 -2.75174 -1.16486
z -25.86022 24.36895 -1.49127
μ [Debye] 4.89381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92629129 Eh
Final Single Point Energy -1514.9576226
CPCM Dielectric -0.02606304 Eh
Nuclear Repulsion 2735.8738326 Eh
Dispersion correction -0.031331309 Eh

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