GENERAL INFO

Title: Carbosulfan_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386256
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 1.655213
S1 N6 1.730058
O2 C10 1.342106
O2 C7 1.465206
O3 C14 1.375576
O3 C23 1.344447
O4 C23 1.211354
N5 C18 1.463130
N5 C17 1.460635
N6 C26 1.458426
N6 C23 1.355094
C7 C12 1.512880
C7 C11 1.517183
C7 C8 1.547860
C8 H27 1.090638
C8 C9 1.497481
C8 H28 1.092759
C9 C13 1.382339
C9 C10 1.384960
C10 C14 1.385023
C11 H31 1.090392
C11 H29 1.091544
C11 H30 1.091274
C12 H34 1.090164
C12 H32 1.090124
C12 H33 1.090696
C13 C15 1.392933
C13 H35 1.082429
C14 C16 1.386656
C15 C16 1.389732
C15 H36 1.081381
C16 H37 1.082587
C17 H38 1.095075
C17 H39 1.090597
C17 C19 1.525478
C18 C20 1.517793
C18 H41 1.093922
C18 H40 1.093572
C19 H42 1.093490
C19 C21 1.526580
C19 H43 1.093274
C20 H45 1.091798
C20 H44 1.093897
C20 C22 1.523889
C21 H47 1.094481
C21 H46 1.092399
C21 C24 1.522592
C22 H49 1.094001
C22 H48 1.094727
C22 C25 1.520130
C24 H50 1.090707
C24 H51 1.090740
C24 H52 1.091957
C25 H55 1.091850
C25 H53 1.091547
C25 H54 1.090625
C26 H58 1.085681
C26 H56 1.090067
C26 H57 1.089822

Solvation input

CPCM Dielectric -0.03307765Eh

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 -1514.91163088 Eh
Nuclear Repulsion 2846.16142818 Eh
Electronic Energy -4361.07305906 Eh
One Electron Energy -7731.35229787 Eh
Two Electron Energy 3370.27923881 Eh
Potential Energy -3024.01793984 Eh
Kinetic Energy 1509.10630896 Eh
Virial Ratio 2.00384686
Dispersion correction -0.036041040 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.49382 12.42842 -0.06539
y -12.48319 11.29057 -1.19262
z -22.76794 20.61900 -2.14893
μ [Debye] 6.24916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91163088 Eh
Final Single Point Energy -1514.94767192
CPCM Dielectric -0.03307765 Eh
Nuclear Repulsion 2846.16142818 Eh
Dispersion correction -0.036041040 Eh

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