GENERAL INFO

Title: Carbosulfan_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386609
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 1.649969
S1 N6 1.725390
O2 C10 1.340806
O2 C7 1.461642
O3 C23 1.347257
O3 C14 1.374885
O4 C23 1.208318
N5 C17 1.461792
N5 C18 1.461485
N6 C23 1.357797
N6 C26 1.456729
C7 C8 1.546489
C7 C11 1.512383
C7 C12 1.518519
C8 H27 1.094156
C8 C9 1.499188
C8 H28 1.090960
C9 C10 1.385511
C9 C13 1.382098
C10 C14 1.383398
C11 H31 1.090558
C11 H29 1.091032
C11 H30 1.091310
C12 H32 1.090708
C12 H34 1.091917
C12 H33 1.091041
C13 H35 1.082783
C13 C15 1.393192
C14 C16 1.386161
C15 C16 1.389889
C15 H36 1.081701
C16 H37 1.082937
C17 H39 1.096217
C17 C19 1.523306
C17 H38 1.091180
C18 H40 1.092808
C18 H41 1.096069
C18 C20 1.519431
C19 H42 1.095188
C19 H43 1.094690
C19 C21 1.522596
C20 C22 1.522985
C20 H44 1.092553
C20 H45 1.094631
C21 H47 1.094676
C21 H46 1.093213
C21 C24 1.520840
C22 H48 1.094862
C22 C25 1.521410
C22 H49 1.093083
C24 H50 1.091095
C24 H52 1.091997
C24 H51 1.092101
C25 H53 1.091141
C25 H54 1.091997
C25 H55 1.092056
C26 H57 1.089109
C26 H58 1.090990
C26 H56 1.086378

Solvation input

CPCM Dielectric -0.02550976Eh

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 -1514.92666750 Eh
Nuclear Repulsion 2753.87787905 Eh
Electronic Energy -4268.80454655 Eh
One Electron Energy -7547.07340581 Eh
Two Electron Energy 3278.26885926 Eh
Potential Energy -3024.02798712 Eh
Kinetic Energy 1509.10131962 Eh
Virial Ratio 2.00386014
Dispersion correction -0.032049444 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.44086 21.21288 -0.22797
y -2.51638 1.28979 -1.22659
z -27.30411 25.88638 -1.41772
μ [Debye] 4.80018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9266675 Eh
Final Single Point Energy -1514.95871695
CPCM Dielectric -0.02550976 Eh
Nuclear Repulsion 2753.87787905 Eh
Dispersion correction -0.032049444 Eh

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