GENERAL INFO

Title: Carbosulfan_CONF175_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386564
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 1.645918
S1 N6 1.729483
O2 C10 1.338314
O2 C7 1.464239
O3 C14 1.374797
O3 C23 1.347015
O4 C23 1.208763
N5 C17 1.458405
N5 C18 1.463480
N6 C23 1.356226
N6 C26 1.457794
C7 C8 1.551655
C7 C11 1.515372
C7 C12 1.515877
C8 H27 1.093006
C8 H28 1.092119
C8 C9 1.497869
C9 C10 1.384019
C9 C13 1.382924
C10 C14 1.385176
C11 H30 1.091414
C11 H29 1.091011
C11 H31 1.091531
C12 H32 1.090896
C12 H34 1.091767
C12 H33 1.092029
C13 H35 1.082896
C13 C15 1.392662
C14 C16 1.385725
C15 C16 1.390316
C15 H36 1.081759
C16 H37 1.082903
C17 H38 1.093591
C17 H39 1.092410
C17 C19 1.523853
C18 H40 1.092560
C18 H41 1.092746
C18 C20 1.520057
C19 H42 1.093041
C19 C21 1.522481
C19 H43 1.095750
C20 H44 1.093317
C20 H45 1.094875
C20 C22 1.522517
C21 H47 1.094749
C21 C24 1.521089
C21 H46 1.092339
C22 H49 1.093145
C22 H48 1.094563
C22 C25 1.520577
C24 H51 1.092128
C24 H52 1.091609
C24 H50 1.092047
C25 H54 1.091395
C25 H53 1.091894
C25 H55 1.092051
C26 H56 1.090746
C26 H58 1.085890
C26 H57 1.090221

Solvation input

CPCM Dielectric -0.02576292Eh

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 -1514.92390555 Eh
Nuclear Repulsion 2826.58468057 Eh
Electronic Energy -4341.50858611 Eh
One Electron Energy -7692.36205101 Eh
Two Electron Energy 3350.85346489 Eh
Potential Energy -3024.01161454 Eh
Kinetic Energy 1509.08770900 Eh
Virial Ratio 2.00386737
Dispersion correction -0.034908475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.73676 14.44668 -0.29008
y -8.89561 7.84847 -1.04714
z -22.85764 21.02161 -1.83603
μ [Debye] 5.42283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92390555 Eh
Final Single Point Energy -1514.95881402
CPCM Dielectric -0.02576292 Eh
Nuclear Repulsion 2826.58468057 Eh
Dispersion correction -0.034908475 Eh

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