GENERAL INFO

Title: Carbosulfan_CONF456_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386241
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 1.652740
S1 N6 1.730964
O2 C7 1.466661
O2 C10 1.340284
O3 C14 1.377147
O3 C23 1.345766
O4 C23 1.211871
N5 C17 1.459491
N5 C18 1.462458
N6 C26 1.458995
N6 C23 1.353588
C7 C8 1.550833
C7 C11 1.514921
C7 C12 1.515537
C8 H27 1.092257
C8 C9 1.497158
C8 H28 1.091817
C9 C13 1.382869
C9 C10 1.383798
C10 C14 1.384934
C11 H31 1.091488
C11 H29 1.090371
C11 H30 1.091076
C12 H32 1.090274
C12 H34 1.091148
C12 H33 1.090904
C13 C15 1.392846
C13 H35 1.082498
C14 C16 1.385518
C15 C16 1.390164
C15 H36 1.081426
C16 H37 1.082589
C17 H39 1.090909
C17 H38 1.095518
C17 C19 1.525793
C18 H40 1.093101
C18 H41 1.094090
C18 C20 1.519995
C19 H42 1.093698
C19 C21 1.526405
C19 H43 1.093221
C20 C22 1.524798
C20 H44 1.091435
C20 H45 1.094335
C21 C24 1.522849
C21 H46 1.092480
C21 H47 1.094456
C22 H49 1.092981
C22 C25 1.521778
C22 H48 1.093027
C24 H51 1.091924
C24 H50 1.090761
C24 H52 1.090779
C25 H54 1.090792
C25 H55 1.091107
C25 H53 1.092097
C26 H57 1.085521
C26 H58 1.090730
C26 H56 1.090140

Solvation input

CPCM Dielectric -0.03269457Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.90959758 Eh
Nuclear Repulsion 2811.56827155 Eh
Electronic Energy -4326.47786913 Eh
One Electron Energy -7662.35907686 Eh
Two Electron Energy 3335.88120773 Eh
Potential Energy -3024.00208808 Eh
Kinetic Energy 1509.09249050 Eh
Virial Ratio 2.00385471
Dispersion correction -0.034122524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.98863 18.97896 -0.00967
y -9.08676 7.92734 -1.15942
z -25.12742 23.09430 -2.03313
μ [Debye] 5.94909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90959758 Eh
Final Single Point Energy -1514.94372011
CPCM Dielectric -0.03269457 Eh
Nuclear Repulsion 2811.56827155 Eh
Dispersion correction -0.034122524 Eh

Report data Creative Commons License
This HTML file Creative Commons License