GENERAL INFO

Title: Carbosulfan_CONF1659_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386572
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 1.725970
S1 N5 1.650199
O2 C10 1.339307
O2 C7 1.465066
O3 C23 1.347169
O3 C14 1.377927
O4 C23 1.208193
N5 C18 1.461239
N5 C17 1.456473
N6 C23 1.359061
N6 C26 1.454773
C7 C12 1.515559
C7 C11 1.516079
C7 C8 1.549649
C8 C9 1.495369
C8 H28 1.092399
C8 H27 1.092479
C9 C10 1.387113
C9 C13 1.381344
C10 C14 1.384575
C11 H29 1.091463
C11 H31 1.090774
C11 H30 1.091372
C12 H32 1.090874
C12 H34 1.091409
C12 H33 1.090115
C13 H35 1.082922
C13 C15 1.392348
C14 C16 1.387396
C15 H36 1.081702
C15 C16 1.388125
C16 H37 1.083023
C17 H38 1.095536
C17 H39 1.091535
C17 C19 1.525360
C18 C20 1.520170
C18 H40 1.093772
C18 H41 1.096406
C19 C21 1.522553
C19 H43 1.093514
C19 H42 1.094671
C20 H44 1.094350
C20 H45 1.093273
C20 C22 1.523770
C21 H46 1.094547
C21 H47 1.094321
C21 C24 1.520435
C22 H48 1.094290
C22 C25 1.520898
C22 H49 1.094291
C24 H50 1.092016
C24 H51 1.092036
C24 H52 1.091039
C25 H54 1.091886
C25 H55 1.091023
C25 H53 1.091837
C26 H58 1.088127
C26 H56 1.087460
C26 H57 1.091358

Solvation input

CPCM Dielectric -0.02742290Eh

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 -1514.92508188 Eh
Nuclear Repulsion 2718.82470620 Eh
Electronic Energy -4233.74978808 Eh
One Electron Energy -7476.93821743 Eh
Two Electron Energy 3243.18842935 Eh
Potential Energy -3024.02535925 Eh
Kinetic Energy 1509.10027736 Eh
Virial Ratio 2.00385979
Dispersion correction -0.031753965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.05082 28.80847 -1.24234
y -1.23441 0.37919 -0.85522
z -17.53719 17.41700 -0.12019
μ [Debye] 3.84582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92508188 Eh
Final Single Point Energy -1514.95683585
CPCM Dielectric -0.0274229 Eh
Nuclear Repulsion 2718.8247062 Eh
Dispersion correction -0.031753965 Eh

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