GENERAL INFO

Title: Carbosulfan_CONF1586_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386580
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 1.721637
S1 N5 1.661967
O2 C10 1.339811
O2 C7 1.462392
O3 C14 1.375950
O3 C23 1.345416
O4 C23 1.208247
N5 C18 1.461629
N5 C17 1.462861
N6 C23 1.358295
N6 C26 1.457523
C7 C8 1.546579
C7 C12 1.512596
C7 C11 1.518866
C8 H28 1.094038
C8 H27 1.090958
C8 C9 1.498204
C9 C10 1.385597
C9 C13 1.381970
C10 C14 1.382665
C11 H29 1.092054
C11 H30 1.091117
C11 H31 1.090688
C12 H32 1.090895
C12 H34 1.091254
C12 H33 1.090504
C13 H35 1.082804
C13 C15 1.393383
C14 C16 1.386010
C15 C16 1.389721
C15 H36 1.081767
C16 H37 1.083083
C17 H38 1.098057
C17 C19 1.519433
C17 H39 1.093219
C18 C20 1.519387
C18 H41 1.098238
C18 H40 1.092851
C19 H42 1.094512
C19 H43 1.093137
C19 C21 1.522187
C20 C22 1.524299
C20 H44 1.094128
C20 H45 1.092062
C21 H46 1.094702
C21 H47 1.092633
C21 C24 1.520640
C22 H48 1.094519
C22 C25 1.520725
C22 H49 1.094209
C24 H52 1.091974
C24 H50 1.091124
C24 H51 1.092069
C25 H55 1.092055
C25 H53 1.091921
C25 H54 1.091124
C26 H58 1.088835
C26 H56 1.089723
C26 H57 1.084861

Solvation input

CPCM Dielectric -0.02739959Eh

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 -1514.92621864 Eh
Nuclear Repulsion 2708.07367987 Eh
Electronic Energy -4222.99989851 Eh
One Electron Energy -7455.49428827 Eh
Two Electron Energy 3232.49438976 Eh
Potential Energy -3024.03877111 Eh
Kinetic Energy 1509.11255247 Eh
Virial Ratio 2.00385237
Dispersion correction -0.030638087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.97505 17.01142 0.03637
y 12.27726 -12.00597 0.27129
z 1.11795 -1.21693 -0.09898
μ [Debye] 0.73984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92621864 Eh
Final Single Point Energy -1514.95685672
CPCM Dielectric -0.02739959 Eh
Nuclear Repulsion 2708.07367987 Eh
Dispersion correction -0.030638087 Eh

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