GENERAL INFO

Title: Carbosulfan_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386452
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 1.653667
S1 N6 1.727973
O2 C10 1.338766
O2 C7 1.464134
O3 C14 1.373738
O3 C23 1.345666
O4 C23 1.208286
N5 C18 1.462504
N5 C17 1.459106
N6 C26 1.457445
N6 C23 1.356917
C7 C8 1.550861
C7 C11 1.514918
C7 C12 1.516575
C8 H28 1.091788
C8 H27 1.093073
C8 C9 1.497683
C9 C13 1.382864
C9 C10 1.384384
C10 C14 1.385157
C11 H31 1.091530
C11 H30 1.090683
C11 H29 1.091564
C12 H34 1.091563
C12 H32 1.090761
C12 H33 1.091211
C13 C15 1.392447
C13 H35 1.082830
C14 C16 1.385906
C15 C16 1.390073
C15 H36 1.081705
C16 H37 1.082930
C17 H38 1.095741
C17 H39 1.090938
C17 C19 1.525590
C18 C20 1.518601
C18 H41 1.094709
C18 H40 1.093817
C19 H42 1.093623
C19 C21 1.526860
C19 H43 1.093342
C20 H45 1.091766
C20 H44 1.094407
C20 C22 1.523913
C21 C24 1.522467
C21 H46 1.092869
C21 H47 1.094790
C22 H49 1.094428
C22 H48 1.094914
C22 C25 1.520403
C24 H50 1.092136
C24 H52 1.091050
C24 H51 1.091196
C25 H54 1.091994
C25 H55 1.091870
C25 H53 1.091071
C26 H57 1.085673
C26 H58 1.090523
C26 H56 1.089643

Solvation input

CPCM Dielectric -0.02624968Eh

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 -1514.92552841 Eh
Nuclear Repulsion 2821.19972935 Eh
Electronic Energy -4336.12525775 Eh
One Electron Energy -7681.41099995 Eh
Two Electron Energy 3345.28574219 Eh
Potential Energy -3024.01759395 Eh
Kinetic Energy 1509.09206554 Eh
Virial Ratio 2.00386554
Dispersion correction -0.034532693 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.68030 13.57393 -0.10637
y -11.74495 10.63508 -1.10987
z -22.35660 20.46328 -1.89332
μ [Debye] 5.58490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92552841 Eh
Final Single Point Energy -1514.9600611
CPCM Dielectric -0.02624968 Eh
Nuclear Repulsion 2821.19972935 Eh
Dispersion correction -0.034532693 Eh

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