GENERAL INFO

Title: Carbosulfan_CONF1962_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386293
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 1.663765
S1 N6 1.725480
O2 C10 1.342120
O2 C7 1.465824
O3 C23 1.344595
O3 C14 1.378258
O4 C23 1.211725
N5 C17 1.463926
N5 C18 1.464029
N6 C26 1.458819
N6 C23 1.356619
C7 C12 1.517770
C7 C11 1.512468
C7 C8 1.547680
C8 H28 1.090724
C8 C9 1.497667
C8 H27 1.093452
C9 C10 1.385056
C9 C13 1.382225
C10 C14 1.381295
C11 H31 1.090626
C11 H29 1.090942
C11 H30 1.090043
C12 H32 1.090253
C12 H34 1.091777
C12 H33 1.090902
C13 H35 1.082432
C13 C15 1.393829
C14 C16 1.385777
C15 C16 1.389863
C15 H36 1.081426
C16 H37 1.083163
C17 H39 1.092660
C17 C19 1.519617
C17 H38 1.097535
C18 C20 1.518007
C18 H40 1.092734
C18 H41 1.097947
C19 H43 1.091637
C19 C21 1.522649
C19 H42 1.094727
C20 C22 1.524252
C20 H44 1.093807
C20 H45 1.092354
C21 C24 1.521002
C21 H46 1.094417
C21 H47 1.092327
C22 H48 1.094006
C22 H49 1.093769
C22 C25 1.520840
C24 H50 1.090728
C24 H52 1.091667
C24 H51 1.091768
C25 H55 1.091539
C25 H54 1.090536
C25 H53 1.091514
C26 H56 1.088778
C26 H58 1.090082
C26 H57 1.085479

Solvation input

CPCM Dielectric -0.03427440Eh

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 -1514.91204242 Eh
Nuclear Repulsion 2681.67462009 Eh
Electronic Energy -4196.58666251 Eh
One Electron Energy -7402.84698105 Eh
Two Electron Energy 3206.26031854 Eh
Potential Energy -3024.01953937 Eh
Kinetic Energy 1509.10749695 Eh
Virial Ratio 2.00384634
Dispersion correction -0.029889840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.77516 18.87856 0.10341
y 14.42455 -14.33497 0.08959
z -5.63497 5.26133 -0.37365
μ [Debye] 1.01140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91204242 Eh
Final Single Point Energy -1514.94193226
CPCM Dielectric -0.0342744 Eh
Nuclear Repulsion 2681.67462009 Eh
Dispersion correction -0.029889840 Eh

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