GENERAL INFO

Title: Carbosulfan_CONF281_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386515
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 1.652873
S1 N6 1.726999
O2 C10 1.339164
O2 C7 1.463664
O3 C14 1.374560
O3 C23 1.345925
O4 C23 1.208472
N5 C18 1.462922
N5 C17 1.459720
N6 C23 1.356930
N6 C26 1.457820
C7 C12 1.514088
C7 C11 1.517635
C7 C8 1.550158
C8 H27 1.091626
C8 C9 1.497603
C8 H28 1.093265
C9 C13 1.382675
C9 C10 1.384546
C10 C14 1.384611
C11 H29 1.091699
C11 H30 1.091117
C11 H31 1.092337
C12 H32 1.091185
C12 H33 1.090907
C12 H34 1.091364
C13 C15 1.392627
C13 H35 1.082897
C14 C16 1.385785
C15 C16 1.390065
C15 H36 1.081747
C16 H37 1.082863
C17 H38 1.094187
C17 H39 1.092478
C17 C19 1.526012
C18 H41 1.095194
C18 C20 1.520549
C18 H40 1.092695
C19 H42 1.094898
C19 C21 1.526568
C19 H43 1.092465
C20 H45 1.091698
C20 H44 1.094528
C20 C22 1.526153
C21 H47 1.093040
C21 C24 1.522784
C21 H46 1.094597
C22 H49 1.094967
C22 H48 1.093084
C22 C25 1.522462
C24 H50 1.092481
C24 H51 1.091120
C24 H52 1.091216
C25 H55 1.092691
C25 H53 1.091621
C25 H54 1.091614
C26 H58 1.090845
C26 H56 1.086554
C26 H57 1.091252

Solvation input

CPCM Dielectric -0.02668294Eh

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 -1514.92426846 Eh
Nuclear Repulsion 2823.75595148 Eh
Electronic Energy -4338.68021994 Eh
One Electron Energy -7686.41103056 Eh
Two Electron Energy 3347.73081062 Eh
Potential Energy -3024.00256196 Eh
Kinetic Energy 1509.07829350 Eh
Virial Ratio 2.00387387
Dispersion correction -0.034833826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.93905 15.78858 -0.15047
y -14.45686 13.37731 -1.07955
z -28.41460 26.51395 -1.90064
μ [Debye] 5.56909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92426846 Eh
Final Single Point Energy -1514.95910229
CPCM Dielectric -0.02668294 Eh
Nuclear Repulsion 2823.75595148 Eh
Dispersion correction -0.034833826 Eh

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