GENERAL INFO

Title: Carbosulfan_CONF141_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386334
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 1.643498
S1 N6 1.734103
O2 C10 1.342622
O2 C7 1.464379
O3 C14 1.374868
O3 C23 1.345816
O4 C23 1.211928
N5 C18 1.460895
N5 C17 1.463188
N6 C26 1.457574
N6 C23 1.353420
C7 C12 1.511905
C7 C8 1.546741
C7 C11 1.517924
C8 H27 1.090612
C8 C9 1.498194
C8 H28 1.093301
C9 C13 1.382317
C9 C10 1.385222
C10 C14 1.384351
C11 H30 1.090456
C11 H31 1.092235
C11 H29 1.091895
C12 H33 1.090545
C12 H34 1.090074
C12 H32 1.090958
C13 C15 1.393141
C13 H35 1.082384
C14 C16 1.386504
C15 C16 1.389619
C15 H36 1.081389
C16 H37 1.082576
C17 H38 1.095157
C17 H39 1.090595
C17 C19 1.524035
C18 C20 1.520927
C18 H41 1.095752
C18 H40 1.091552
C19 C21 1.519897
C19 H42 1.094816
C19 H43 1.094267
C20 H45 1.090883
C20 H44 1.094284
C20 C22 1.526263
C21 H47 1.093235
C21 H46 1.093250
C21 C24 1.521435
C22 H49 1.095027
C22 H48 1.092659
C22 C25 1.522049
C24 H52 1.092111
C24 H50 1.091747
C24 H51 1.090685
C25 H55 1.092033
C25 H53 1.091194
C25 H54 1.090692
C26 H56 1.085474
C26 H57 1.090423
C26 H58 1.088650

Solvation input

CPCM Dielectric -0.03312747Eh

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 -1514.90884878 Eh
Nuclear Repulsion 2890.88526050 Eh
Electronic Energy -4405.79410928 Eh
One Electron Energy -7820.86989462 Eh
Two Electron Energy 3415.07578535 Eh
Potential Energy -3024.01075376 Eh
Kinetic Energy 1509.10190498 Eh
Virial Ratio 2.00384795
Dispersion correction -0.038538871 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.66337 10.42047 -0.24290
y -14.36821 13.53573 -0.83248
z -27.16997 24.80770 -2.36227
μ [Debye] 6.39622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90884878 Eh
Final Single Point Energy -1514.94738765
CPCM Dielectric -0.03312747 Eh
Nuclear Repulsion 2890.8852605 Eh
Dispersion correction -0.038538871 Eh

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