GENERAL INFO

Title: Carbosulfan_CONF433_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386481
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 1.724186
S1 N5 1.642788
O2 C7 1.464539
O2 C10 1.340177
O3 C23 1.347742
O3 C14 1.373990
O4 C23 1.208428
N5 C18 1.458177
N5 C17 1.458288
N6 C26 1.456833
N6 C23 1.355251
C7 C8 1.549731
C7 C11 1.513873
C7 C12 1.517461
C8 H27 1.093749
C8 H28 1.091645
C8 C9 1.497804
C9 C13 1.382919
C9 C10 1.383919
C10 C14 1.383674
C11 H31 1.091761
C11 H29 1.090585
C11 H30 1.091152
C12 H34 1.092002
C12 H32 1.090884
C12 H33 1.091175
C13 C15 1.393015
C13 H35 1.082769
C14 C16 1.385476
C15 C16 1.390153
C15 H36 1.081847
C16 H37 1.082962
C17 H39 1.090388
C17 H38 1.096140
C17 C19 1.525076
C18 H40 1.094993
C18 C20 1.524634
C18 H41 1.088823
C19 C21 1.524800
C19 H42 1.094804
C19 H43 1.093509
C20 C22 1.522416
C20 H45 1.095129
C20 H44 1.094912
C21 C24 1.522326
C21 H46 1.094290
C21 H47 1.093280
C22 H48 1.094039
C22 C25 1.520844
C22 H49 1.094904
C24 H50 1.091206
C24 H52 1.091091
C24 H51 1.092342
C25 H54 1.091279
C25 H55 1.092242
C25 H53 1.091879
C26 H56 1.090495
C26 H57 1.089631
C26 H58 1.085980

Solvation input

CPCM Dielectric -0.02627648Eh

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 -1514.92279338 Eh
Nuclear Repulsion 2816.38200619 Eh
Electronic Energy -4331.30479957 Eh
One Electron Energy -7671.99063863 Eh
Two Electron Energy 3340.68583906 Eh
Potential Energy -3024.01713250 Eh
Kinetic Energy 1509.09433912 Eh
Virial Ratio 2.00386222
Dispersion correction -0.034832281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.98767 18.81708 -0.17059
y -5.24182 4.43970 -0.80212
z -26.10968 24.14954 -1.96013
μ [Debye] 5.40072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92279338 Eh
Final Single Point Energy -1514.95762566
CPCM Dielectric -0.02627648 Eh
Nuclear Repulsion 2816.38200619 Eh
Dispersion correction -0.034832281 Eh

Report data Creative Commons License
This HTML file Creative Commons License