GENERAL INFO

Title: Carbosulfan_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386391
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 1.649147
S1 N6 1.729752
O2 C10 1.338194
O2 C7 1.463319
O3 C14 1.372666
O3 C23 1.346004
O4 C23 1.208511
N5 C18 1.463488
N5 C17 1.459789
N6 C26 1.457129
N6 C23 1.357079
C7 C8 1.551913
C7 C11 1.515879
C7 C12 1.515601
C8 H28 1.092317
C8 H27 1.092590
C8 C9 1.497822
C9 C13 1.382997
C9 C10 1.384177
C10 C14 1.385668
C11 H29 1.091687
C11 H31 1.090778
C11 H30 1.091633
C12 H34 1.091418
C12 H32 1.090755
C12 H33 1.091828
C13 C15 1.392448
C13 H35 1.082811
C14 C16 1.385892
C15 C16 1.390115
C15 H36 1.081731
C16 H37 1.082922
C17 H38 1.093439
C17 H39 1.092364
C17 C19 1.524028
C18 C20 1.519488
C18 H41 1.093240
C18 H40 1.092381
C19 C21 1.522638
C19 H43 1.095719
C19 H42 1.093192
C20 H45 1.092169
C20 H44 1.094513
C20 C22 1.523981
C21 C24 1.521025
C21 H47 1.094672
C21 H46 1.092212
C22 H49 1.094495
C22 H48 1.095111
C22 C25 1.520697
C24 H52 1.092162
C24 H51 1.092047
C24 H50 1.091590
C25 H54 1.092140
C25 H55 1.092018
C25 H53 1.091119
C26 H58 1.085789
C26 H56 1.090493
C26 H57 1.090410

Solvation input

CPCM Dielectric -0.02577842Eh

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 -1514.92366122 Eh
Nuclear Repulsion 2868.05963648 Eh
Electronic Energy -4382.98329770 Eh
One Electron Energy -7775.19516608 Eh
Two Electron Energy 3392.21186838 Eh
Potential Energy -3024.01264304 Eh
Kinetic Energy 1509.08898182 Eh
Virial Ratio 2.00386636
Dispersion correction -0.036910322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.79965 9.55444 -0.24521
y -13.07658 12.09451 -0.98207
z -22.52111 20.59562 -1.92549
μ [Debye] 5.52927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92366122 Eh
Final Single Point Energy -1514.96057154
CPCM Dielectric -0.02577842 Eh
Nuclear Repulsion 2868.05963648 Eh
Dispersion correction -0.036910322 Eh

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