GENERAL INFO

Title: Carbosulfan_CONF1343_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386337
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 1.663032
S1 N6 1.726197
O2 C10 1.344909
O2 C7 1.464659
O3 C14 1.372814
O3 C23 1.339549
O4 C23 1.211340
N5 C18 1.464434
N5 C17 1.464149
N6 C26 1.458729
N6 C23 1.357671
C7 C11 1.518231
C7 C12 1.512762
C7 C8 1.546186
C8 H28 1.093790
C8 H27 1.090689
C8 C9 1.497103
C9 C13 1.381180
C9 C10 1.385047
C10 C14 1.383667
C11 H29 1.090394
C11 H30 1.091796
C11 H31 1.090867
C12 H32 1.090269
C12 H34 1.091029
C12 H33 1.090860
C13 C15 1.393209
C13 H35 1.082355
C14 C16 1.390218
C15 H36 1.081517
C15 C16 1.389466
C16 H37 1.081105
C17 C19 1.518259
C17 H38 1.097844
C17 H39 1.092868
C18 H41 1.097720
C18 H40 1.092399
C18 C20 1.519432
C19 H42 1.094285
C19 H43 1.093080
C19 C21 1.522965
C20 H45 1.091694
C20 H44 1.093854
C20 C22 1.523453
C21 H47 1.092391
C21 C24 1.520950
C21 H46 1.094390
C22 H49 1.094122
C22 H48 1.094232
C22 C25 1.520544
C24 H50 1.091820
C24 H51 1.091633
C24 H52 1.090789
C25 H54 1.090717
C25 H53 1.091638
C25 H55 1.092471
C26 H56 1.090020
C26 H58 1.086260
C26 H57 1.091182

Solvation input

CPCM Dielectric -0.03270947Eh

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 -1514.91043203 Eh
Nuclear Repulsion 2757.86430831 Eh
Electronic Energy -4272.77474035 Eh
One Electron Energy -7554.88628581 Eh
Two Electron Energy 3282.11154546 Eh
Potential Energy -3024.00517931 Eh
Kinetic Energy 1509.09474728 Eh
Virial Ratio 2.00385376
Dispersion correction -0.033025874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.36969 16.39238 0.02270
y -11.12442 10.52222 -0.60220
z 13.73554 -12.42730 1.30825
μ [Debye] 3.66114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91043203 Eh
Final Single Point Energy -1514.94345791
CPCM Dielectric -0.03270947 Eh
Nuclear Repulsion 2757.86430831 Eh
Dispersion correction -0.033025874 Eh

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