GENERAL INFO

Title: Carbosulfan_CONF352_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386257
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 1.659279
S1 N6 1.726978
O2 C10 1.342211
O2 C7 1.466207
O3 C14 1.378388
O3 C23 1.345241
O4 C23 1.211525
N5 C17 1.462446
N5 C18 1.463161
N6 C23 1.355469
N6 C26 1.458659
C7 C8 1.545991
C7 C11 1.512491
C7 C12 1.517912
C8 H27 1.093363
C8 C9 1.497823
C8 H28 1.090645
C9 C10 1.385158
C9 C13 1.382199
C10 C14 1.383686
C11 H31 1.090656
C11 H29 1.090939
C11 H30 1.090146
C12 H32 1.090272
C12 H34 1.091670
C12 H33 1.090790
C13 C15 1.393249
C13 H35 1.082416
C14 C16 1.386191
C15 C16 1.389709
C15 H36 1.081396
C16 H37 1.082615
C17 H38 1.097631
C17 C19 1.518822
C17 H39 1.092885
C18 H40 1.092791
C18 H41 1.096233
C18 C20 1.519219
C19 H43 1.093083
C19 H42 1.094266
C19 C21 1.522539
C20 C22 1.522429
C20 H44 1.091156
C20 H45 1.094406
C21 H47 1.092615
C21 C24 1.520753
C21 H46 1.094432
C22 H48 1.094468
C22 H49 1.092584
C22 C25 1.521532
C24 H51 1.091744
C24 H52 1.091620
C24 H50 1.090739
C25 H54 1.091919
C25 H53 1.091652
C25 H55 1.090663
C26 H56 1.089151
C26 H58 1.085545
C26 H57 1.090322

Solvation input

CPCM Dielectric -0.03206444Eh

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 -1514.91131047 Eh
Nuclear Repulsion 2759.91464938 Eh
Electronic Energy -4274.82595984 Eh
One Electron Energy -7559.39175740 Eh
Two Electron Energy 3284.56579755 Eh
Potential Energy -3024.01881782 Eh
Kinetic Energy 1509.10750735 Eh
Virial Ratio 2.00384585
Dispersion correction -0.031728805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.29490 20.32280 0.02790
y -1.69346 0.47680 -1.21666
z -22.88102 21.28963 -1.59140
μ [Debye] 5.09222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91131047 Eh
Final Single Point Energy -1514.94303927
CPCM Dielectric -0.03206444 Eh
Nuclear Repulsion 2759.91464938 Eh
Dispersion correction -0.031728805 Eh

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