GENERAL INFO

Title: Carbosulfan_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386208
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 1.639719
S1 N6 1.729149
O2 C10 1.340817
O2 C7 1.467173
O3 C23 1.348664
O3 C14 1.377731
O4 C23 1.211527
N5 C18 1.457973
N5 C17 1.458376
N6 C26 1.458764
N6 C23 1.353327
C7 C8 1.548220
C7 C11 1.512803
C7 C12 1.516735
C8 H28 1.091017
C8 H27 1.093329
C8 C9 1.497145
C9 C13 1.382627
C9 C10 1.383789
C10 C14 1.382953
C11 H29 1.091463
C11 H30 1.090364
C11 H31 1.090673
C12 H34 1.091745
C12 H32 1.090349
C12 H33 1.091541
C13 H35 1.082417
C13 C15 1.393353
C14 C16 1.385335
C15 H36 1.081369
C15 C16 1.390314
C16 H37 1.082543
C17 H39 1.090810
C17 H38 1.095851
C17 C19 1.523032
C18 C20 1.524144
C18 H40 1.094228
C18 H41 1.089171
C19 C21 1.520852
C19 H43 1.094759
C19 H42 1.094421
C20 C22 1.521496
C20 H45 1.094539
C20 H44 1.094528
C21 H46 1.093922
C21 H47 1.093743
C21 C24 1.520865
C22 C25 1.520882
C22 H48 1.093820
C22 H49 1.094430
C24 H51 1.091860
C24 H50 1.091765
C24 H52 1.090856
C25 H55 1.091699
C25 H54 1.091653
C25 H53 1.090797
C26 H58 1.089915
C26 H56 1.089435
C26 H57 1.085962

Solvation input

CPCM Dielectric -0.03267971Eh

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 -1514.90960852 Eh
Nuclear Repulsion 2826.50361239 Eh
Electronic Energy -4341.41322091 Eh
One Electron Energy -7692.41983567 Eh
Two Electron Energy 3351.00661476 Eh
Potential Energy -3024.01896501 Eh
Kinetic Energy 1509.10935649 Eh
Virial Ratio 2.00384349
Dispersion correction -0.035489480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37323 18.05321 -0.32002
y -7.71391 6.84621 -0.86770
z -27.58759 25.45255 -2.13504
μ [Debye] 5.91410

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90960852 Eh
Final Single Point Energy -1514.945098
CPCM Dielectric -0.03267971 Eh
Nuclear Repulsion 2826.50361239 Eh
Dispersion correction -0.035489480 Eh

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