Title: Carbosulfan_CONF1628_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/309697
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
Calculation type: Single point
Method:

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 N6 1.724243
S1 N5 1.654786
O2 C7 1.462428
O2 C10 1.340923
O3 C14 1.376459
O3 C23 1.346315
O4 C23 1.208666
N5 C17 1.461538
N5 C18 1.461287
N6 C26 1.457316
N6 C23 1.357619
C7 C8 1.546328
C7 C12 1.519310
C7 C11 1.512421
C8 C9 1.498364
C8 H27 1.094197
C8 H28 1.090926
C9 C10 1.385516
C9 C13 1.381987
C10 C14 1.382153
C11 H31 1.091176
C11 H30 1.090935
C11 H29 1.090525
C12 H32 1.092128
C12 H34 1.091013
C12 H33 1.090836
C13 C15 1.393573
C13 H35 1.082821
C14 C16 1.386038
C15 C16 1.389843
C15 H36 1.081733
C16 H37 1.083125
C17 C19 1.519381
C17 H39 1.097783
C17 H38 1.092071
C18 C20 1.523068
C18 H41 1.098137
C18 H40 1.089303
C19 C21 1.522658
C19 H43 1.094435
C19 H42 1.093783
C20 C22 1.523491
C20 H44 1.094296
C20 H45 1.094122
C21 C24 1.521016
C21 H47 1.094825
C21 H46 1.092536
C22 C25 1.520941
C22 H49 1.094510
C22 H48 1.094300
C24 H52 1.092059
C24 H51 1.091993
C24 H50 1.091129
C25 H53 1.091880
C25 H54 1.091856
C25 H55 1.091080
C26 H58 1.090760
C26 H56 1.090053
C26 H57 1.086260

Solvation input

CPCM Dielectric -0.02720420Eh

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 -1514.92674979 Eh
Nuclear Repulsion 2655.75641074 Eh
Electronic Energy -4170.68316053 Eh
One Electron Energy -7350.79528531 Eh
Two Electron Energy 3180.11212478 Eh
Potential Energy -3024.02948073 Eh
Kinetic Energy 1509.10273094 Eh
Virial Ratio 2.00385926
Dispersion correction -0.029026390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -21.46694 21.55232 0.08537
y 14.54717 -14.23332 0.31385
z -12.61434 12.40660 -0.20774
μ [Debye] 0.98097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92674979 Eh
CPCM Dielectric -0.0272042 Eh
Nuclear Repulsion 2655.75641074 Eh
Dispersion correction -0.029026390 Eh

Report data Creative Commons License
This HTML file Creative Commons License