GENERAL INFO

Title: Carbosulfan_CONF466_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386474
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 1.724687
S1 N5 1.649493
O2 C10 1.340050
O2 C7 1.462878
O3 C23 1.347462
O3 C14 1.375939
O4 C23 1.208474
N5 C17 1.457522
N5 C18 1.460267
N6 C23 1.356985
N6 C26 1.456392
C7 C11 1.513052
C7 C12 1.518960
C7 C8 1.547260
C8 H27 1.094037
C8 H28 1.091148
C8 C9 1.498183
C9 C13 1.382308
C9 C10 1.385122
C10 C14 1.383023
C11 H31 1.091249
C11 H29 1.090538
C11 H30 1.090912
C12 H34 1.091886
C12 H33 1.091132
C12 H32 1.090751
C13 H35 1.082811
C13 C15 1.393284
C14 C16 1.385851
C15 H36 1.081770
C15 C16 1.389848
C16 H37 1.083353
C17 H38 1.095569
C17 C19 1.524719
C17 H39 1.091586
C18 H40 1.094111
C18 C20 1.520242
C18 H41 1.096408
C19 C21 1.523495
C19 H43 1.092990
C19 H42 1.094458
C20 H44 1.093621
C20 H45 1.094525
C20 C22 1.522390
C21 H47 1.094686
C21 C24 1.520577
C21 H46 1.094456
C22 H49 1.092639
C22 H48 1.094797
C22 C25 1.520924
C24 H51 1.092149
C24 H52 1.091909
C24 H50 1.091066
C25 H54 1.091194
C25 H53 1.092096
C25 H55 1.091962
C26 H58 1.086654
C26 H57 1.089519
C26 H56 1.091085

Solvation input

CPCM Dielectric -0.02772002Eh

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 -1514.92666669 Eh
Nuclear Repulsion 2703.25198246 Eh
Electronic Energy -4218.17864915 Eh
One Electron Energy -7445.81210086 Eh
Two Electron Energy 3227.63345170 Eh
Potential Energy -3024.02453950 Eh
Kinetic Energy 1509.09787281 Eh
Virial Ratio 2.00386244
Dispersion correction -0.030950629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.68921 16.59722 -0.09199
y 13.15329 -12.80645 0.34684
z -6.00981 6.17883 0.16902
μ [Debye] 1.00819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92666669 Eh
Final Single Point Energy -1514.95761732
CPCM Dielectric -0.02772002 Eh
Nuclear Repulsion 2703.25198246 Eh
Dispersion correction -0.030950629 Eh

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