GENERAL INFO

Title: Carbosulfan_CONF209_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386285
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 1.640602
S1 N6 1.735551
O2 C7 1.466546
O2 C10 1.339841
O3 C23 1.348567
O3 C14 1.378479
O4 C23 1.211604
N5 C18 1.456080
N5 C17 1.461371
N6 C26 1.457836
N6 C23 1.352058
C7 C11 1.515709
C7 C12 1.514821
C7 C8 1.551867
C8 C9 1.497147
C8 H27 1.091793
C8 H28 1.092218
C9 C10 1.383063
C9 C13 1.383389
C10 C14 1.383795
C11 H29 1.092009
C11 H31 1.091105
C11 H30 1.090337
C12 H34 1.090484
C12 H33 1.091033
C12 H32 1.091158
C13 H35 1.082498
C13 C15 1.392914
C14 C16 1.384704
C15 H36 1.081386
C15 C16 1.390838
C16 H37 1.082521
C17 C19 1.523101
C17 H39 1.093266
C17 H38 1.089190
C18 H41 1.094720
C18 C20 1.524482
C18 H40 1.092105
C19 H43 1.094505
C19 H42 1.094968
C19 C21 1.522338
C20 H44 1.093323
C20 C22 1.522319
C20 H45 1.093843
C21 C24 1.521131
C21 H47 1.094460
C21 H46 1.093193
C22 H49 1.094015
C22 H48 1.094081
C22 C25 1.520969
C24 H52 1.090759
C24 H51 1.091690
C24 H50 1.091616
C25 H54 1.090656
C25 H55 1.092020
C25 H53 1.091652
C26 H58 1.090359
C26 H56 1.089943
C26 H57 1.085777

Solvation input

CPCM Dielectric -0.03339710Eh

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 -1514.91018245 Eh
Nuclear Repulsion 2805.46272591 Eh
Electronic Energy -4320.37290836 Eh
One Electron Energy -7650.12378947 Eh
Two Electron Energy 3329.75088111 Eh
Potential Energy -3024.01257316 Eh
Kinetic Energy 1509.10239072 Eh
Virial Ratio 2.00384851
Dispersion correction -0.034035132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.33945 10.35651 0.01706
y -1.05461 0.03826 -1.01635
z -33.63978 31.38885 -2.25093
μ [Debye] 6.27775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91018245 Eh
Final Single Point Energy -1514.94421758
CPCM Dielectric -0.0333971 Eh
Nuclear Repulsion 2805.46272591 Eh
Dispersion correction -0.034035132 Eh

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