GENERAL INFO

Title: Carbosulfan_CONF415_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386487
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 1.733164
S1 N5 1.641459
O2 C7 1.462864
O2 C10 1.339513
O3 C23 1.348191
O3 C14 1.375305
O4 C23 1.208830
N5 C18 1.459984
N5 C17 1.455571
N6 C26 1.456362
N6 C23 1.354385
C7 C8 1.549893
C7 C11 1.514353
C7 C12 1.517208
C8 H27 1.093254
C8 C9 1.497626
C8 H28 1.091508
C9 C13 1.382747
C9 C10 1.383766
C10 C14 1.384278
C11 H29 1.091270
C11 H30 1.091628
C11 H31 1.090727
C12 H34 1.091711
C12 H32 1.090818
C12 H33 1.091436
C13 C15 1.392893
C13 H35 1.082879
C14 C16 1.385286
C15 C16 1.390405
C15 H36 1.081736
C16 H37 1.082866
C17 C19 1.527118
C17 H39 1.091597
C17 H38 1.094996
C18 H40 1.095444
C18 C20 1.524194
C18 H41 1.088542
C19 H42 1.093601
C19 H43 1.093124
C19 C21 1.524792
C20 C22 1.522549
C20 H45 1.095059
C20 H44 1.094858
C21 H47 1.094711
C21 H46 1.093304
C21 C24 1.522317
C22 H48 1.093187
C22 C25 1.521035
C22 H49 1.094796
C24 H52 1.091184
C24 H51 1.091030
C24 H50 1.092283
C25 H54 1.091245
C25 H55 1.091977
C25 H53 1.092135
C26 H56 1.091065
C26 H57 1.091275
C26 H58 1.086501

Solvation input

CPCM Dielectric -0.02643387Eh

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 -1514.92401225 Eh
Nuclear Repulsion 2784.03363057 Eh
Electronic Energy -4298.95764283 Eh
One Electron Energy -7607.11455561 Eh
Two Electron Energy 3308.15691278 Eh
Potential Energy -3024.01528087 Eh
Kinetic Energy 1509.09126862 Eh
Virial Ratio 2.00386507
Dispersion correction -0.032844124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.18484 20.09137 -0.09347
y -7.15537 6.03635 -1.11902
z -27.53950 25.64449 -1.89501
μ [Debye] 5.59889

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92401225 Eh
Final Single Point Energy -1514.95685638
CPCM Dielectric -0.02643387 Eh
Nuclear Repulsion 2784.03363057 Eh
Dispersion correction -0.032844124 Eh

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