GENERAL INFO

Title: Carbosulfan_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386220
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 N6 1.729207
S1 N5 1.655028
O2 C10 1.340450
O2 C7 1.465502
O3 C14 1.376524
O3 C23 1.344552
O4 C23 1.211371
N5 C17 1.460891
N5 C18 1.462612
N6 C23 1.355148
N6 C26 1.458011
C7 C8 1.550703
C7 C11 1.515871
C7 C12 1.515576
C8 H28 1.091876
C8 H27 1.092083
C8 C9 1.497185
C9 C13 1.382799
C9 C10 1.383960
C10 C14 1.385169
C11 H30 1.091663
C11 H29 1.090298
C11 H31 1.091439
C12 H32 1.091100
C12 H33 1.090265
C12 H34 1.090913
C13 C15 1.392729
C13 H35 1.082448
C14 C16 1.385788
C15 C16 1.390157
C15 H36 1.081375
C16 H37 1.082597
C17 H39 1.092190
C17 H38 1.093682
C17 C19 1.525892
C18 H41 1.094812
C18 H40 1.093527
C18 C20 1.518081
C19 C21 1.525812
C19 H42 1.094632
C19 H43 1.092339
C20 H45 1.091562
C20 H44 1.093908
C20 C22 1.523652
C21 H46 1.094296
C21 H47 1.092582
C21 C24 1.522589
C22 H49 1.093930
C22 H48 1.095024
C22 C25 1.520369
C24 H51 1.091987
C24 H52 1.090692
C24 H50 1.090668
C25 H55 1.092011
C25 H53 1.091577
C25 H54 1.090598
C26 H56 1.090373
C26 H58 1.085657
C26 H57 1.089575

Solvation input

CPCM Dielectric -0.03267441Eh

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 -1514.91123842 Eh
Nuclear Repulsion 2827.55981648 Eh
Electronic Energy -4342.47105490 Eh
One Electron Energy -7694.26058369 Eh
Two Electron Energy 3351.78952879 Eh
Potential Energy -3024.01221725 Eh
Kinetic Energy 1509.10097883 Eh
Virial Ratio 2.00385015
Dispersion correction -0.034844413 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.00196 13.79195 -0.21001
y -13.68557 12.39419 -1.29139
z -24.70873 22.70930 -1.99944
μ [Debye] 6.07353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91123842 Eh
Final Single Point Energy -1514.94608283
CPCM Dielectric -0.03267441 Eh
Nuclear Repulsion 2827.55981648 Eh
Dispersion correction -0.034844413 Eh

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