GENERAL INFO

Title: Carbosulfan_CONF2460_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386528
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 1.721368
S1 N5 1.663947
O2 C7 1.463096
O2 C10 1.340390
O3 C14 1.376355
O3 C23 1.345995
O4 C23 1.208333
N5 C17 1.462693
N5 C18 1.463980
N6 C26 1.457988
N6 C23 1.358323
C7 C12 1.518632
C7 C11 1.513007
C7 C8 1.546631
C8 H28 1.091014
C8 C9 1.498179
C8 H27 1.094050
C9 C13 1.381981
C9 C10 1.385447
C10 C14 1.382936
C11 H31 1.090495
C11 H30 1.091218
C11 H29 1.090934
C12 H34 1.090758
C12 H32 1.091112
C12 H33 1.092074
C13 C15 1.393278
C13 H35 1.082826
C14 C16 1.385762
C15 C16 1.389659
C15 H36 1.081774
C16 H37 1.083046
C17 C19 1.520004
C17 H38 1.098651
C17 H39 1.091670
C18 H40 1.093020
C18 H41 1.098029
C18 C20 1.518890
C19 C21 1.526390
C19 H42 1.091401
C19 H43 1.094517
C20 H44 1.093126
C20 H45 1.094620
C20 C22 1.522615
C21 H47 1.094581
C21 H46 1.092895
C21 C24 1.522304
C22 C25 1.520932
C22 H48 1.094681
C22 H49 1.092647
C24 H50 1.091076
C24 H51 1.092275
C24 H52 1.091203
C25 H55 1.091079
C25 H53 1.092000
C25 H54 1.092130
C26 H57 1.089723
C26 H58 1.085793
C26 H56 1.090572

Solvation input

CPCM Dielectric -0.02755022Eh

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 -1514.92519882 Eh
Nuclear Repulsion 2698.18369225 Eh
Electronic Energy -4213.10889108 Eh
One Electron Energy -7435.69157487 Eh
Two Electron Energy 3222.58268379 Eh
Potential Energy -3024.02458600 Eh
Kinetic Energy 1509.09938718 Eh
Virial Ratio 2.00386046
Dispersion correction -0.030330883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.56527 18.57042 0.00516
y 12.70133 -12.67889 0.02244
z -8.18192 7.94684 -0.23509
μ [Debye] 0.60040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92519882 Eh
Final Single Point Energy -1514.95552971
CPCM Dielectric -0.02755022 Eh
Nuclear Repulsion 2698.18369225 Eh
Dispersion correction -0.030330883 Eh

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