GENERAL INFO

Title: Carbosulfan_CONF343_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386259
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 1.640206
S1 N6 1.730564
O2 C10 1.340442
O2 C7 1.465769
O3 C14 1.378454
O3 C23 1.349277
O4 C23 1.211453
N5 C17 1.458592
N5 C18 1.457762
N6 C26 1.457872
N6 C23 1.353261
C7 C8 1.549319
C7 C11 1.513746
C7 C12 1.517048
C8 H28 1.091034
C8 H27 1.092867
C8 C9 1.497663
C9 C10 1.383423
C9 C13 1.382812
C10 C14 1.383590
C11 H30 1.091213
C11 H29 1.090409
C11 H31 1.091717
C12 H34 1.091645
C12 H32 1.090428
C12 H33 1.091256
C13 H35 1.082441
C13 C15 1.392901
C14 C16 1.385129
C15 C16 1.390771
C15 H36 1.081338
C16 H37 1.082546
C17 H38 1.095926
C17 H39 1.091012
C17 C19 1.523775
C18 H40 1.092464
C18 C20 1.523533
C18 H41 1.089126
C19 C21 1.520256
C19 H42 1.094663
C19 H43 1.094766
C20 H45 1.094058
C20 H44 1.094541
C20 C22 1.525741
C21 H47 1.093296
C21 H46 1.093920
C21 C24 1.521131
C22 H48 1.092689
C22 C25 1.522761
C22 H49 1.094403
C24 H50 1.091835
C24 H51 1.091800
C24 H52 1.090846
C25 H55 1.091856
C25 H53 1.091276
C25 H54 1.090736
C26 H57 1.084948
C26 H58 1.089443
C26 H56 1.088145

Solvation input

CPCM Dielectric -0.03298737Eh

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 -1514.90788191 Eh
Nuclear Repulsion 2857.32244583 Eh
Electronic Energy -4372.23032775 Eh
One Electron Energy -7753.89390579 Eh
Two Electron Energy 3381.66357804 Eh
Potential Energy -3024.01439135 Eh
Kinetic Energy 1509.10650943 Eh
Virial Ratio 2.00384424
Dispersion correction -0.036514175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.20415 12.96263 -0.24151
y -13.13340 12.43366 -0.69974
z -29.94857 27.60730 -2.34127
μ [Debye] 6.24139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90788191 Eh
Final Single Point Energy -1514.94439609
CPCM Dielectric -0.03298737 Eh
Nuclear Repulsion 2857.32244583 Eh
Dispersion correction -0.036514175 Eh

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