GENERAL INFO

Title: Carbosulfan_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386613
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 1.659519
S1 N6 1.723305
O2 C10 1.341213
O2 C7 1.461512
O3 C23 1.345967
O3 C14 1.375004
O4 C23 1.208235
N5 C18 1.464080
N5 C17 1.461246
N6 C26 1.456955
N6 C23 1.358802
C7 C8 1.545865
C7 C11 1.519111
C7 C12 1.512561
C8 C9 1.498714
C8 H27 1.090810
C8 H28 1.094182
C9 C10 1.385681
C9 C13 1.381943
C10 C14 1.383857
C11 H29 1.090732
C11 H31 1.090957
C11 H30 1.092012
C12 H33 1.091033
C12 H34 1.090454
C12 H32 1.091290
C13 C15 1.393060
C13 H35 1.082768
C14 C16 1.386634
C15 H36 1.081792
C15 C16 1.389552
C16 H37 1.082879
C17 C19 1.518618
C17 H39 1.092192
C17 H38 1.097609
C18 H41 1.091427
C18 C20 1.524513
C18 H40 1.097955
C19 H42 1.092042
C19 C21 1.524114
C19 H43 1.094552
C20 H45 1.094497
C20 H44 1.093971
C20 C22 1.526420
C21 H47 1.094410
C21 H46 1.094193
C21 C24 1.520291
C22 H49 1.093742
C22 H48 1.094869
C22 C25 1.522867
C24 H52 1.092055
C24 H51 1.091914
C24 H50 1.091095
C25 H54 1.092387
C25 H55 1.091457
C25 H53 1.088298
C26 H56 1.089386
C26 H58 1.090551
C26 H57 1.085729

Solvation input

CPCM Dielectric -0.02528350Eh

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 -1514.92367340 Eh
Nuclear Repulsion 2796.88220533 Eh
Electronic Energy -4311.80587873 Eh
One Electron Energy -7632.97942116 Eh
Two Electron Energy 3321.17354242 Eh
Potential Energy -3024.02362078 Eh
Kinetic Energy 1509.09994738 Eh
Virial Ratio 2.00385907
Dispersion correction -0.033894306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.19806 16.12138 -0.07668
y -2.24245 1.42186 -0.82059
z -25.76295 24.01273 -1.75022
μ [Debye] 4.91725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9236734 Eh
Final Single Point Energy -1514.95756771
CPCM Dielectric -0.0252835 Eh
Nuclear Repulsion 2796.88220533 Eh
Dispersion correction -0.033894306 Eh

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