GENERAL INFO

Title: Carbosulfan_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386501
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 1.640113
S1 N6 1.730050
O2 C7 1.463275
O2 C10 1.340896
O3 C23 1.347060
O3 C14 1.378008
O4 C23 1.208491
N5 C18 1.459141
N5 C17 1.455612
N6 C23 1.356037
N6 C26 1.456768
C7 C8 1.547500
C7 C11 1.518521
C7 C12 1.513441
C8 C9 1.498269
C8 H28 1.094086
C8 H27 1.091466
C9 C13 1.381365
C9 C10 1.386263
C10 C14 1.381981
C11 H29 1.092127
C11 H31 1.090743
C11 H30 1.091526
C12 H33 1.090545
C12 H32 1.091070
C12 H34 1.091474
C13 H35 1.082822
C13 C15 1.393968
C14 C16 1.386801
C15 C16 1.389036
C15 H36 1.081837
C16 H37 1.083034
C17 H39 1.093340
C17 C19 1.524875
C17 H38 1.092904
C18 C20 1.524695
C18 H40 1.093956
C18 H41 1.088894
C19 C21 1.522395
C19 H43 1.094919
C19 H42 1.092513
C20 C22 1.522262
C20 H45 1.094982
C20 H44 1.095037
C21 H46 1.093004
C21 H47 1.094815
C21 C24 1.521565
C22 H48 1.093433
C22 C25 1.521391
C22 H49 1.094666
C24 H51 1.091318
C24 H50 1.092333
C24 H52 1.092018
C25 H53 1.091854
C25 H54 1.092009
C25 H55 1.091080
C26 H58 1.090667
C26 H57 1.085992
C26 H56 1.090539

Solvation input

CPCM Dielectric -0.02694028Eh

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 -1514.92360197 Eh
Nuclear Repulsion 2804.39241072 Eh
Electronic Energy -4319.31601269 Eh
One Electron Energy -7647.94221102 Eh
Two Electron Energy 3328.62619832 Eh
Potential Energy -3024.01335375 Eh
Kinetic Energy 1509.08975178 Eh
Virial Ratio 2.00386581
Dispersion correction -0.034261095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.00715 15.97062 -0.03653
y -6.39682 5.55900 -0.83782
z -26.75283 24.77220 -1.98062
μ [Debye] 5.46702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92360197 Eh
Final Single Point Energy -1514.95786306
CPCM Dielectric -0.02694028 Eh
Nuclear Repulsion 2804.39241072 Eh
Dispersion correction -0.034261095 Eh

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