GENERAL INFO

Title: Carbosulfan_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386187
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 1.644879
S1 N6 1.737210
O2 C10 1.344496
O2 C7 1.465393
O3 C23 1.346597
O3 C14 1.377060
O4 C23 1.211857
N5 C18 1.460069
N5 C17 1.458771
N6 C23 1.354682
N6 C26 1.457861
C7 C11 1.519183
C7 C12 1.511985
C7 C8 1.542938
C8 H27 1.090371
C8 H28 1.094256
C8 C9 1.498572
C9 C13 1.381431
C9 C10 1.386696
C10 C14 1.384947
C11 H29 1.091809
C11 H30 1.090734
C11 H31 1.090280
C12 H33 1.090802
C12 H32 1.090084
C12 H34 1.090577
C13 H35 1.082405
C13 C15 1.393219
C14 C16 1.387294
C15 H36 1.081349
C15 C16 1.388834
C16 H37 1.082599
C17 H39 1.090820
C17 C19 1.523553
C17 H38 1.095276
C18 H41 1.095761
C18 H40 1.093736
C18 C20 1.518612
C19 H43 1.090828
C19 H42 1.094300
C19 C21 1.524586
C20 H45 1.094187
C20 H44 1.093654
C20 C22 1.522051
C21 C24 1.520148
C21 H46 1.094477
C21 H47 1.094498
C22 H49 1.092485
C22 H48 1.094300
C22 C25 1.520808
C24 H52 1.090728
C24 H51 1.091701
C24 H50 1.091249
C25 H55 1.090651
C25 H53 1.091709
C25 H54 1.091653
C26 H56 1.087721
C26 H58 1.085722
C26 H57 1.090517

Solvation input

CPCM Dielectric -0.03203874Eh

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 -1514.90970682 Eh
Nuclear Repulsion 2785.13788967 Eh
Electronic Energy -4300.04759648 Eh
One Electron Energy -7609.81481805 Eh
Two Electron Energy 3309.76722157 Eh
Potential Energy -3024.00425966 Eh
Kinetic Energy 1509.09455285 Eh
Virial Ratio 2.00385341
Dispersion correction -0.033938054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.59364 18.29840 -1.29524
y -2.74994 1.42004 -1.32990
z -20.33668 19.40885 -0.92783
μ [Debye] 5.27516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90970682 Eh
Final Single Point Energy -1514.94364487
CPCM Dielectric -0.03203874 Eh
Nuclear Repulsion 2785.13788967 Eh
Dispersion correction -0.033938054 Eh

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