GENERAL INFO

Title: Carbosulfan_CONF1659_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386317
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 1.727169
S1 N5 1.654673
O2 C10 1.341073
O2 C7 1.469081
O3 C23 1.347149
O3 C14 1.381628
O4 C23 1.211672
N5 C18 1.463454
N5 C17 1.459973
N6 C23 1.355887
N6 C26 1.457375
C7 C12 1.514954
C7 C11 1.515461
C7 C8 1.548822
C8 C9 1.494826
C8 H28 1.092105
C8 H27 1.091891
C9 C10 1.386673
C9 C13 1.381351
C10 C14 1.384116
C11 H29 1.091156
C11 H31 1.090393
C11 H30 1.091092
C12 H32 1.090504
C12 H34 1.091007
C12 H33 1.090042
C13 H35 1.082542
C13 C15 1.392552
C14 C16 1.387197
C15 H36 1.081360
C15 C16 1.388409
C16 H37 1.082704
C17 H38 1.094991
C17 H39 1.091182
C17 C19 1.524260
C18 C20 1.518078
C18 H40 1.093739
C18 H41 1.095887
C19 C21 1.521884
C19 H43 1.093291
C19 H42 1.093775
C20 H44 1.093864
C20 H45 1.093040
C20 C22 1.524156
C21 H46 1.094120
C21 H47 1.093925
C21 C24 1.520402
C22 H48 1.093898
C22 C25 1.520561
C22 H49 1.093962
C24 H50 1.091855
C24 H51 1.091745
C24 H52 1.090693
C25 H54 1.091522
C25 H55 1.090595
C25 H53 1.091529
C26 H58 1.088939
C26 H56 1.086050
C26 H57 1.090376

Solvation input

CPCM Dielectric -0.03443036Eh

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 -1514.91242271 Eh
Nuclear Repulsion 2727.94972214 Eh
Electronic Energy -4242.86214484 Eh
One Electron Energy -7495.36011028 Eh
Two Electron Energy 3252.49796543 Eh
Potential Energy -3024.01924043 Eh
Kinetic Energy 1509.10681772 Eh
Virial Ratio 2.00384705
Dispersion correction -0.032267940 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.69216 28.38874 -1.30342
y -1.75635 0.78625 -0.97010
z -18.92649 18.74379 -0.18269
μ [Debye] 4.15596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91242271 Eh
Final Single Point Energy -1514.94469065
CPCM Dielectric -0.03443036 Eh
Nuclear Repulsion 2727.94972214 Eh
Dispersion correction -0.032267940 Eh

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