GENERAL INFO

Title: Carbosulfan_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386484
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 1.722345
S1 N5 1.657667
O2 C10 1.340830
O2 C7 1.461811
O3 C14 1.374102
O3 C23 1.345581
O4 C23 1.208047
N5 C18 1.461476
N5 C17 1.462288
N6 C23 1.359083
N6 C26 1.456713
C7 C8 1.546270
C7 C11 1.512546
C7 C12 1.518814
C8 H28 1.091030
C8 H27 1.094120
C8 C9 1.498537
C9 C10 1.385760
C9 C13 1.382009
C10 C14 1.383895
C11 H30 1.091093
C11 H31 1.091240
C11 H29 1.090578
C12 H33 1.092008
C12 H32 1.091077
C12 H34 1.090705
C13 H35 1.082782
C13 C15 1.393077
C14 C16 1.386704
C15 H36 1.081709
C15 C16 1.389354
C16 H37 1.082969
C17 H38 1.090139
C17 H39 1.097337
C17 C19 1.524690
C18 C20 1.519144
C18 H41 1.097224
C18 H40 1.092164
C19 H42 1.093691
C19 H43 1.094830
C19 C21 1.525199
C20 H44 1.094460
C20 H45 1.092354
C20 C22 1.524290
C21 H46 1.093259
C21 H47 1.092898
C21 C24 1.521842
C22 C25 1.520539
C22 H48 1.093956
C22 H49 1.094485
C24 H50 1.091164
C24 H51 1.091299
C24 H52 1.092316
C25 H54 1.091982
C25 H53 1.091074
C25 H55 1.091881
C26 H56 1.089353
C26 H58 1.086290
C26 H57 1.090882

Solvation input

CPCM Dielectric -0.02538424Eh

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 -1514.92645673 Eh
Nuclear Repulsion 2789.83482607 Eh
Electronic Energy -4304.76128280 Eh
One Electron Energy -7618.89830350 Eh
Two Electron Energy 3314.13702070 Eh
Potential Energy -3024.02739023 Eh
Kinetic Energy 1509.10093349 Eh
Virial Ratio 2.00386026
Dispersion correction -0.033538738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.70304 15.64022 -0.06282
y -4.81861 3.75667 -1.06195
z -24.63189 23.07513 -1.55676
μ [Debye] 4.79260

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92645673 Eh
Final Single Point Energy -1514.95999547
CPCM Dielectric -0.02538424 Eh
Nuclear Repulsion 2789.83482607 Eh
Dispersion correction -0.033538738 Eh

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