GENERAL INFO

Title: Carbosulfan_CONF1441_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386590
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 1.651722
S1 N6 1.726839
O2 C7 1.462298
O2 C10 1.340196
O3 C14 1.375083
O3 C23 1.346001
O4 C23 1.208567
N5 C17 1.459084
N5 C18 1.461030
N6 C23 1.357069
N6 C26 1.457346
C7 C11 1.519032
C7 C12 1.512319
C7 C8 1.546571
C8 H27 1.090970
C8 H28 1.094184
C8 C9 1.498451
C9 C13 1.381917
C9 C10 1.385809
C10 C14 1.382689
C11 H31 1.090738
C11 H30 1.091022
C11 H29 1.092083
C12 H32 1.090513
C12 H33 1.091216
C12 H34 1.090911
C13 C15 1.393518
C13 H35 1.082797
C14 C16 1.386401
C15 C16 1.389480
C15 H36 1.081763
C16 H37 1.083211
C17 H38 1.094109
C17 H39 1.092618
C17 C19 1.526376
C18 H40 1.093614
C18 H41 1.096589
C18 C20 1.519936
C19 C21 1.526200
C19 H42 1.094674
C19 H43 1.092403
C20 C22 1.523924
C20 H44 1.094173
C20 H45 1.092122
C21 H46 1.094758
C21 H47 1.093008
C21 C24 1.522676
C22 H48 1.094724
C22 C25 1.520642
C22 H49 1.094311
C24 H50 1.092287
C24 H51 1.091086
C24 H52 1.091151
C25 H55 1.091066
C25 H53 1.091896
C25 H54 1.091912
C26 H57 1.091134
C26 H56 1.086087
C26 H58 1.089535

Solvation input

CPCM Dielectric -0.02728899Eh

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 -1514.92549896 Eh
Nuclear Repulsion 2711.97237353 Eh
Electronic Energy -4226.89787249 Eh
One Electron Energy -7463.24792942 Eh
Two Electron Energy 3236.35005693 Eh
Potential Energy -3024.02264136 Eh
Kinetic Energy 1509.09714240 Eh
Virial Ratio 2.00386215
Dispersion correction -0.030960082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.67979 14.70720 0.02741
y 10.27689 -9.95910 0.31780
z -9.74464 9.38162 -0.36302
μ [Debye] 1.22831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92549896 Eh
Final Single Point Energy -1514.95645904
CPCM Dielectric -0.02728899 Eh
Nuclear Repulsion 2711.97237353 Eh
Dispersion correction -0.030960082 Eh

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