GENERAL INFO

Title: Carbosulfan_CONF175_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386309
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 1.645117
S1 N6 1.733580
O2 C10 1.339782
O2 C7 1.465322
O3 C14 1.378065
O3 C23 1.346504
O4 C23 1.211673
N5 C17 1.458233
N5 C18 1.463405
N6 C23 1.354108
N6 C26 1.457336
C7 C8 1.550113
C7 C11 1.514823
C7 C12 1.515893
C8 H27 1.092288
C8 H28 1.091579
C8 C9 1.497285
C9 C10 1.383814
C9 C13 1.382654
C10 C14 1.384514
C11 H30 1.090958
C11 H29 1.090083
C11 H31 1.091447
C12 H32 1.090072
C12 H34 1.091065
C12 H33 1.091616
C13 H35 1.082354
C13 C15 1.392878
C14 C16 1.385776
C15 C16 1.389986
C15 H36 1.081399
C16 H37 1.082590
C17 H38 1.093366
C17 H39 1.092083
C17 C19 1.524257
C18 H40 1.092291
C18 H41 1.092626
C18 C20 1.520413
C19 H42 1.092586
C19 C21 1.522558
C19 H43 1.095054
C20 H44 1.093040
C20 H45 1.094179
C20 C22 1.521827
C21 H46 1.091449
C21 H47 1.094298
C21 C24 1.521320
C22 H49 1.092050
C22 H48 1.093873
C22 C25 1.520669
C24 H51 1.091897
C24 H50 1.091586
C24 H52 1.091242
C25 H54 1.090511
C25 H53 1.090887
C25 H55 1.090849
C26 H56 1.089912
C26 H58 1.085413
C26 H57 1.089992

Solvation input

CPCM Dielectric -0.03193793Eh

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 -1514.90927337 Eh
Nuclear Repulsion 2830.49550406 Eh
Electronic Energy -4345.40477742 Eh
One Electron Energy -7700.43186334 Eh
Two Electron Energy 3355.02708592 Eh
Potential Energy -3024.02280574 Eh
Kinetic Energy 1509.11353237 Eh
Virial Ratio 2.00384049
Dispersion correction -0.035126601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.32131 14.04918 -0.27213
y -9.14772 8.07515 -1.07257
z -22.71500 20.75966 -1.95534
μ [Debye] 5.71073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90927337 Eh
Final Single Point Energy -1514.94439997
CPCM Dielectric -0.03193793 Eh
Nuclear Repulsion 2830.49550406 Eh
Dispersion correction -0.035126601 Eh

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