GENERAL INFO

Title: Carbosulfan_CONF890_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386181
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 1.724633
S1 N5 1.670059
O2 C10 1.340270
O2 C7 1.468102
O3 C23 1.345198
O3 C14 1.379132
O4 C23 1.211337
N5 C18 1.466587
N5 C17 1.466400
N6 C26 1.460037
N6 C23 1.356860
C7 C11 1.516178
C7 C12 1.513929
C7 C8 1.549011
C8 H28 1.092448
C8 C9 1.496824
C8 H27 1.091452
C9 C13 1.381894
C9 C10 1.384872
C10 C14 1.384867
C11 H31 1.091441
C11 H30 1.090417
C11 H29 1.090941
C12 H32 1.090926
C12 H34 1.090418
C12 H33 1.091141
C13 H35 1.082337
C13 C15 1.392705
C14 C16 1.385987
C15 H36 1.081197
C15 C16 1.389447
C16 H37 1.082552
C17 C19 1.519933
C17 H39 1.091182
C17 H38 1.096777
C18 H40 1.092470
C18 C20 1.517390
C18 H41 1.097828
C19 C21 1.526652
C19 H43 1.093887
C19 H42 1.091596
C20 H45 1.091969
C20 H44 1.093524
C20 C22 1.525541
C21 H47 1.093617
C21 H46 1.092518
C21 C24 1.522170
C22 H48 1.093875
C22 C25 1.520809
C22 H49 1.093520
C24 H51 1.092152
C24 H52 1.090892
C24 H50 1.091020
C25 H54 1.090615
C25 H53 1.091356
C25 H55 1.091382
C26 H57 1.090051
C26 H56 1.085172
C26 H58 1.089047

Solvation input

CPCM Dielectric -0.03283189Eh

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 -1514.91266462 Eh
Nuclear Repulsion 2772.96834357 Eh
Electronic Energy -4287.88100818 Eh
One Electron Energy -7585.25241060 Eh
Two Electron Energy 3297.37140241 Eh
Potential Energy -3024.00213080 Eh
Kinetic Energy 1509.08946618 Eh
Virial Ratio 2.00385875
Dispersion correction -0.033179879 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.44354 14.03557 -0.40797
y -0.17360 -1.03345 -1.20705
z -29.12859 27.65469 -1.47390
μ [Debye] 4.95214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91266462 Eh
Final Single Point Energy -1514.94584449
CPCM Dielectric -0.03283189 Eh
Nuclear Repulsion 2772.96834357 Eh
Dispersion correction -0.033179879 Eh

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