GENERAL INFO

Title: Carbosulfan_CONF907_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386178
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 1.660586
S1 N6 1.726282
O2 C10 1.340064
O2 C7 1.466618
O3 C23 1.346302
O3 C14 1.380934
O4 C23 1.211218
N5 C17 1.461393
N5 C18 1.463351
N6 C23 1.356621
N6 C26 1.458936
C7 C12 1.516813
C7 C11 1.514247
C7 C8 1.550250
C8 C9 1.496876
C8 H28 1.091603
C8 H27 1.092563
C9 C13 1.381543
C9 C10 1.385802
C10 C14 1.382646
C11 H30 1.091021
C11 H29 1.090802
C11 H31 1.090147
C12 H33 1.091004
C12 H34 1.091389
C12 H32 1.090388
C13 H35 1.082528
C13 C15 1.393778
C14 C16 1.386577
C15 H36 1.081454
C15 C16 1.388930
C16 H37 1.082885
C17 C19 1.519021
C17 H39 1.092604
C17 H38 1.097047
C18 H41 1.096925
C18 H40 1.092617
C18 C20 1.518827
C19 H43 1.092202
C19 C21 1.522385
C19 H42 1.094080
C20 C22 1.522869
C20 H45 1.094296
C20 H44 1.093426
C21 H46 1.094669
C21 C24 1.521323
C21 H47 1.092825
C22 H49 1.092742
C22 C25 1.520886
C22 H48 1.094447
C24 H51 1.091986
C24 H50 1.090717
C24 H52 1.091915
C25 H54 1.091767
C25 H55 1.090781
C25 H53 1.091686
C26 H57 1.089839
C26 H56 1.090893
C26 H58 1.086992

Solvation input

CPCM Dielectric -0.03327301Eh

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 -1514.91092703 Eh
Nuclear Repulsion 2752.95345385 Eh
Electronic Energy -4267.86438088 Eh
One Electron Energy -7545.38177154 Eh
Two Electron Energy 3277.51739067 Eh
Potential Energy -3024.01055739 Eh
Kinetic Energy 1509.09963036 Eh
Virial Ratio 2.00385084
Dispersion correction -0.032181588 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.85644 23.60480 -0.25164
y -0.36615 -0.70355 -1.06970
z -23.67100 22.12391 -1.54709
μ [Debye] 4.82344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91092703 Eh
Final Single Point Energy -1514.94310862
CPCM Dielectric -0.03327301 Eh
Nuclear Repulsion 2752.95345385 Eh
Dispersion correction -0.032181588 Eh

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