GENERAL INFO

Title: Carbosulfan_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386274
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 1.659891
S1 N6 1.725443
O2 C7 1.464320
O2 C10 1.342495
O3 C23 1.343927
O3 C14 1.377105
O4 C23 1.211306
N5 C18 1.464687
N5 C17 1.462875
N6 C26 1.457456
N6 C23 1.357540
C7 C11 1.518576
C7 C8 1.545260
C7 C12 1.512557
C8 H27 1.090700
C8 H28 1.093564
C8 C9 1.497353
C9 C13 1.381693
C9 C10 1.386023
C10 C14 1.384162
C11 H29 1.090714
C11 H31 1.091742
C11 H30 1.090396
C12 H34 1.091032
C12 H32 1.090101
C12 H33 1.091012
C13 H35 1.082460
C13 C15 1.393149
C14 C16 1.387456
C15 H36 1.081446
C15 C16 1.389278
C16 H37 1.082563
C17 C19 1.518263
C17 H39 1.092020
C17 H38 1.097366
C18 H41 1.091093
C18 H40 1.096868
C18 C20 1.523236
C19 H42 1.091734
C19 C21 1.524260
C19 H43 1.093842
C20 C22 1.522628
C20 H44 1.094303
C20 H45 1.094500
C21 H47 1.093765
C21 H46 1.094201
C21 C24 1.520674
C22 H48 1.092072
C22 H49 1.094428
C22 C25 1.521050
C24 H51 1.092154
C24 H50 1.091568
C24 H52 1.090597
C25 H55 1.091688
C25 H53 1.090763
C25 H54 1.091701
C26 H58 1.089075
C26 H57 1.090433
C26 H56 1.085739

Solvation input

CPCM Dielectric -0.03198381Eh

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 -1514.91211773 Eh
Nuclear Repulsion 2777.96183874 Eh
Electronic Energy -4292.87395647 Eh
One Electron Energy -7595.33312998 Eh
Two Electron Energy 3302.45917351 Eh
Potential Energy -3024.00586113 Eh
Kinetic Energy 1509.09374339 Eh
Virial Ratio 2.00385554
Dispersion correction -0.033179938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.52953 13.53456 0.00504
y 0.49215 -1.27325 -0.78109
z -29.78407 27.93093 -1.85314
μ [Debye] 5.11164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91211773 Eh
Final Single Point Energy -1514.94529767
CPCM Dielectric -0.03198381 Eh
Nuclear Repulsion 2777.96183874 Eh
Dispersion correction -0.033179938 Eh

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