GENERAL INFO

Title: Carbosulfan_CONF624_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386211
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 1.638276
S1 N6 1.734172
O2 C10 1.342446
O2 C7 1.464248
O3 C23 1.349205
O3 C14 1.379335
O4 C23 1.211661
N5 C18 1.456539
N5 C17 1.460593
N6 C26 1.455845
N6 C23 1.354396
C7 C8 1.545249
C7 C12 1.512260
C7 C11 1.519296
C8 H27 1.090559
C8 H28 1.093739
C8 C9 1.499096
C9 C10 1.384544
C9 C13 1.382443
C10 C14 1.382361
C11 H29 1.091848
C11 H31 1.090193
C11 H30 1.091583
C12 H34 1.091624
C12 H33 1.090021
C12 H32 1.091129
C13 H35 1.082433
C13 C15 1.393540
C14 C16 1.385894
C15 H36 1.081478
C15 C16 1.390213
C16 H37 1.082540
C17 H39 1.091480
C17 H38 1.089243
C17 C19 1.522510
C18 H40 1.092584
C18 C20 1.522850
C18 H41 1.093115
C19 C21 1.525280
C19 H42 1.094006
C19 H43 1.095095
C20 H45 1.092715
C20 H44 1.094749
C20 C22 1.522119
C21 H47 1.094254
C21 H46 1.092619
C21 C24 1.523127
C22 C25 1.521722
C22 H49 1.094424
C22 H48 1.093072
C24 H50 1.091214
C24 H51 1.091983
C24 H52 1.090676
C25 H54 1.091323
C25 H55 1.092004
C25 H53 1.091671
C26 H57 1.085621
C26 H58 1.090566
C26 H56 1.089630

Solvation input

CPCM Dielectric -0.03194439Eh

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 -1514.90874571 Eh
Nuclear Repulsion 2842.62470092 Eh
Electronic Energy -4357.53344663 Eh
One Electron Energy -7724.65223665 Eh
Two Electron Energy 3367.11879002 Eh
Potential Energy -3024.00933525 Eh
Kinetic Energy 1509.10058954 Eh
Virial Ratio 2.00384875
Dispersion correction -0.035485691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.11467 7.63489 -0.47977
y -5.74058 4.65038 -1.09021
z -31.94284 30.09087 -1.85197
μ [Debye] 5.59687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90874571 Eh
Final Single Point Energy -1514.9442314
CPCM Dielectric -0.03194439 Eh
Nuclear Repulsion 2842.62470092 Eh
Dispersion correction -0.035485691 Eh

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