GENERAL INFO

Title: Carbosulfan_CONF846_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386186
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 1.729943
S1 N5 1.654804
O2 C7 1.466383
O2 C10 1.344743
O3 C23 1.340622
O3 C14 1.373287
O4 C23 1.211743
N5 C17 1.464207
N5 C18 1.460256
N6 C26 1.457466
N6 C23 1.355963
C7 C12 1.518021
C7 C11 1.512189
C7 C8 1.545124
C8 H28 1.090577
C8 H27 1.093811
C8 C9 1.497145
C9 C13 1.380822
C9 C10 1.386458
C10 C14 1.381847
C11 H30 1.090157
C11 H29 1.090793
C11 H31 1.090886
C12 H34 1.091786
C12 H32 1.090375
C12 H33 1.090753
C13 C15 1.394190
C13 H35 1.082398
C14 C16 1.389449
C15 C16 1.388440
C15 H36 1.081386
C16 H37 1.082288
C17 H38 1.095646
C17 C19 1.519726
C17 H39 1.093184
C18 H40 1.091733
C18 C20 1.523675
C18 H41 1.094776
C19 H43 1.094000
C19 C21 1.523974
C19 H42 1.091919
C20 H45 1.094125
C20 C22 1.523289
C20 H44 1.093175
C21 H47 1.094021
C21 C24 1.520757
C21 H46 1.094561
C22 H48 1.094249
C22 C25 1.520050
C22 H49 1.093989
C24 H52 1.092472
C24 H51 1.091537
C24 H50 1.090758
C25 H55 1.090678
C25 H53 1.091395
C25 H54 1.091580
C26 H56 1.089844
C26 H57 1.084869
C26 H58 1.088234

Solvation input

CPCM Dielectric -0.03332079Eh

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 -1514.91155013 Eh
Nuclear Repulsion 2758.03060833 Eh
Electronic Energy -4272.94215846 Eh
One Electron Energy -7555.20079982 Eh
Two Electron Energy 3282.25864135 Eh
Potential Energy -3024.01721945 Eh
Kinetic Energy 1509.10566932 Eh
Virial Ratio 2.00384723
Dispersion correction -0.032979312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.21688 7.01083 -0.20606
y 6.14357 -6.61370 -0.47013
z -16.44823 15.06500 -1.38323
μ [Debye] 3.75017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91155013 Eh
Final Single Point Energy -1514.94452944
CPCM Dielectric -0.03332079 Eh
Nuclear Repulsion 2758.03060833 Eh
Dispersion correction -0.032979312 Eh

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