GENERAL INFO

Title: Carbosulfan_CONF1043_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386362
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 1.655702
S1 N6 1.729521
O2 C10 1.341284
O2 C7 1.465668
O3 C23 1.346683
O3 C14 1.377894
O4 C23 1.211412
N5 C18 1.462170
N5 C17 1.463604
N6 C23 1.353847
N6 C26 1.458590
C7 C8 1.548060
C7 C12 1.513860
C7 C11 1.517276
C8 H28 1.093100
C8 H27 1.091031
C8 C9 1.497501
C9 C10 1.384471
C9 C13 1.382472
C10 C14 1.385283
C11 H30 1.090249
C11 H29 1.090901
C11 H31 1.091535
C12 H32 1.091517
C12 H33 1.090252
C12 H34 1.091424
C13 H35 1.082401
C13 C15 1.392645
C14 C16 1.385832
C15 C16 1.390081
C15 H36 1.081415
C16 H37 1.082575
C17 H39 1.094178
C17 H38 1.089058
C17 C19 1.521147
C18 H41 1.093789
C18 H40 1.090472
C18 C20 1.524955
C19 H43 1.092923
C19 H42 1.094051
C19 C21 1.527302
C20 C22 1.526439
C20 H44 1.093680
C20 H45 1.093313
C21 H46 1.094929
C21 H47 1.092496
C21 C24 1.522299
C22 C25 1.522640
C22 H48 1.092597
C22 H49 1.094354
C24 H52 1.092027
C24 H51 1.090660
C24 H50 1.091029
C25 H54 1.090727
C25 H53 1.090769
C25 H55 1.091824
C26 H56 1.089960
C26 H57 1.090479
C26 H58 1.085888

Solvation input

CPCM Dielectric -0.03283333Eh

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 -1514.90959683 Eh
Nuclear Repulsion 2848.47189939 Eh
Electronic Energy -4363.38149622 Eh
One Electron Energy -7735.90242716 Eh
Two Electron Energy 3372.52093094 Eh
Potential Energy -3024.00499241 Eh
Kinetic Energy 1509.09539558 Eh
Virial Ratio 2.00385277
Dispersion correction -0.035993249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.75913 7.47550 -0.28363
y -4.46944 3.18420 -1.28524
z -31.58042 29.47918 -2.10124
μ [Debye] 6.30218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90959683 Eh
Final Single Point Energy -1514.94559008
CPCM Dielectric -0.03283333 Eh
Nuclear Repulsion 2848.47189939 Eh
Dispersion correction -0.035993249 Eh

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