GENERAL INFO

Title: Carbosulfan_CONF393_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386491
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 1.640549
S1 N6 1.722481
O2 C10 1.341167
O2 C7 1.462407
O3 C23 1.348540
O3 C14 1.375718
O4 C23 1.208200
N5 C17 1.454913
N5 C18 1.458316
N6 C26 1.454983
N6 C23 1.357676
C7 C11 1.519780
C7 C12 1.512765
C7 C8 1.545781
C8 C9 1.499079
C8 H28 1.094262
C8 H27 1.090978
C9 C10 1.385624
C9 C13 1.382045
C10 C14 1.382305
C11 H30 1.090858
C11 H31 1.092037
C11 H29 1.090932
C12 H33 1.090516
C12 H32 1.090921
C12 H34 1.091253
C13 H35 1.082781
C13 C15 1.393441
C14 C16 1.386140
C15 H36 1.081772
C15 C16 1.389944
C16 H37 1.083222
C17 H39 1.095119
C17 C19 1.525653
C17 H38 1.089973
C18 H41 1.095933
C18 H40 1.090129
C18 C20 1.525057
C19 H42 1.094152
C19 H43 1.094801
C19 C21 1.524992
C20 H45 1.094726
C20 C22 1.521894
C20 H44 1.094798
C21 C24 1.522614
C21 H47 1.094088
C21 H46 1.093334
C22 C25 1.521761
C22 H49 1.093856
C22 H48 1.094251
C24 H51 1.092360
C24 H50 1.091102
C24 H52 1.091197
C25 H53 1.090979
C25 H54 1.091892
C25 H55 1.092150
C26 H57 1.088882
C26 H58 1.091838
C26 H56 1.087022

Solvation input

CPCM Dielectric -0.02710477Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92404647 Eh
Nuclear Repulsion 2724.01444461 Eh
Electronic Energy -4238.93849108 Eh
One Electron Energy -7487.42630567 Eh
Two Electron Energy 3248.48781459 Eh
Potential Energy -3024.01976968 Eh
Kinetic Energy 1509.09572321 Eh
Virial Ratio 2.00386213
Dispersion correction -0.032452018 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.90899 18.68848 -0.22052
y 11.26170 -10.84823 0.41347
z -9.24279 9.39618 0.15340
μ [Debye] 1.25327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92404647 Eh
Final Single Point Energy -1514.95649849
CPCM Dielectric -0.02710477 Eh
Nuclear Repulsion 2724.01444461 Eh
Dispersion correction -0.032452018 Eh

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