GENERAL INFO

Title: Carbosulfan_CONF1441_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386332
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 1.653361
S1 N6 1.728101
O2 C7 1.465120
O2 C10 1.343791
O3 C14 1.377363
O3 C23 1.344310
O4 C23 1.211948
N5 C17 1.461178
N5 C18 1.461972
N6 C23 1.354731
N6 C26 1.458378
C7 C11 1.518896
C7 C12 1.511507
C7 C8 1.544993
C8 H27 1.090421
C8 H28 1.093889
C8 C9 1.498053
C9 C13 1.381767
C9 C10 1.385814
C10 C14 1.381569
C11 H31 1.090290
C11 H30 1.090714
C11 H29 1.091870
C12 H32 1.090047
C12 H33 1.090906
C12 H34 1.090541
C13 C15 1.393917
C13 H35 1.082427
C14 C16 1.386419
C15 C16 1.389297
C15 H36 1.081415
C16 H37 1.083033
C17 H38 1.093544
C17 H39 1.092156
C17 C19 1.525334
C18 H40 1.093224
C18 H41 1.096441
C18 C20 1.519003
C19 C21 1.526284
C19 H42 1.094324
C19 H43 1.091807
C20 C22 1.523922
C20 H44 1.093685
C20 H45 1.091795
C21 H46 1.094365
C21 H47 1.092590
C21 C24 1.522558
C22 H48 1.094231
C22 C25 1.520339
C22 H49 1.093866
C24 H50 1.091888
C24 H51 1.090728
C24 H52 1.090747
C25 H55 1.090599
C25 H53 1.091656
C25 H54 1.091531
C26 H57 1.090132
C26 H56 1.085562
C26 H58 1.089283

Solvation input

CPCM Dielectric -0.03424607Eh

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 -1514.91167903 Eh
Nuclear Repulsion 2713.29078044 Eh
Electronic Energy -4228.20245947 Eh
One Electron Energy -7466.06637806 Eh
Two Electron Energy 3237.86391858 Eh
Potential Energy -3024.02044513 Eh
Kinetic Energy 1509.10876609 Eh
Virial Ratio 2.00384526
Dispersion correction -0.031231869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.47665 14.51422 0.03758
y 9.24518 -8.94024 0.30494
z -11.00710 10.46544 -0.54166
μ [Debye] 1.58287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91167903 Eh
Final Single Point Energy -1514.9429109
CPCM Dielectric -0.03424607 Eh
Nuclear Repulsion 2713.29078044 Eh
Dispersion correction -0.031231869 Eh

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