GENERAL INFO

Title: Carbosulfan_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386306
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 1.640745
S1 N6 1.736161
O2 C10 1.339967
O2 C7 1.466463
O3 C14 1.376512
O3 C23 1.346749
O4 C23 1.212382
N5 C18 1.461626
N5 C17 1.460202
N6 C26 1.457504
N6 C23 1.352048
C7 C8 1.550473
C7 C11 1.514706
C7 C12 1.515842
C8 H28 1.091524
C8 H27 1.092477
C8 C9 1.497193
C9 C13 1.383068
C9 C10 1.383124
C10 C14 1.383786
C11 H31 1.091176
C11 H30 1.090236
C11 H29 1.091484
C12 H33 1.091176
C12 H34 1.090328
C12 H32 1.091502
C13 C15 1.393013
C13 H35 1.082476
C14 C16 1.385189
C15 C16 1.390579
C15 H36 1.081451
C16 H37 1.082616
C17 H38 1.095380
C17 H39 1.090956
C17 C19 1.523996
C18 C20 1.521535
C18 H41 1.094021
C18 H40 1.093521
C19 C21 1.520336
C19 H42 1.094822
C19 H43 1.094615
C20 H45 1.091787
C20 H44 1.093276
C20 C22 1.527026
C21 H47 1.093005
C21 H46 1.093586
C21 C24 1.521561
C22 H49 1.092746
C22 H48 1.094210
C22 C25 1.522806
C24 H51 1.091778
C24 H52 1.091830
C24 H50 1.090852
C25 H54 1.092139
C25 H53 1.090885
C25 H55 1.090895
C26 H56 1.085702
C26 H57 1.090881
C26 H58 1.089027

Solvation input

CPCM Dielectric -0.03258795Eh

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 -1514.90912267 Eh
Nuclear Repulsion 2889.46666753 Eh
Electronic Energy -4404.37579020 Eh
One Electron Energy -7818.36140654 Eh
Two Electron Energy 3413.98561634 Eh
Potential Energy -3024.00487284 Eh
Kinetic Energy 1509.09575017 Eh
Virial Ratio 2.00385222
Dispersion correction -0.038526416 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.85450 9.57335 -0.28115
y -15.28448 14.37161 -0.91287
z -23.36788 21.14997 -2.21790
μ [Debye] 6.13805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90912267 Eh
Final Single Point Energy -1514.94764909
CPCM Dielectric -0.03258795 Eh
Nuclear Repulsion 2889.46666753 Eh
Dispersion correction -0.038526416 Eh

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