GENERAL INFO

Title: Carbosulfan_CONF902_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386381
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 N6 1.725563
S1 N5 1.649664
O2 C7 1.462889
O2 C10 1.339532
O3 C14 1.375153
O3 C23 1.345896
O4 C23 1.208322
N5 C17 1.464765
N5 C18 1.460879
N6 C26 1.457200
N6 C23 1.358357
C7 C8 1.548245
C7 C11 1.513751
C7 C12 1.517921
C8 H28 1.091388
C8 H27 1.093610
C8 C9 1.497838
C9 C13 1.382263
C9 C10 1.385257
C10 C14 1.384356
C11 H31 1.091538
C11 H29 1.091343
C11 H30 1.090594
C12 H33 1.091848
C12 H32 1.091137
C12 H34 1.090778
C13 C15 1.392787
C13 H35 1.082832
C14 C16 1.386188
C15 C16 1.389654
C15 H36 1.081707
C16 H37 1.082954
C17 H38 1.091491
C17 H39 1.093118
C17 C19 1.521176
C18 H40 1.090805
C18 H41 1.097065
C18 C20 1.520241
C19 H43 1.095277
C19 C21 1.522798
C19 H42 1.094992
C20 H45 1.091694
C20 H44 1.094964
C20 C22 1.525767
C21 H47 1.093475
C21 C24 1.521406
C21 H46 1.094870
C22 C25 1.522515
C22 H49 1.094172
C22 H48 1.093055
C24 H51 1.091969
C24 H50 1.091182
C24 H52 1.091945
C25 H55 1.091255
C25 H54 1.091217
C25 H53 1.092420
C26 H56 1.089432
C26 H58 1.086083
C26 H57 1.090635

Solvation input

CPCM Dielectric -0.02600346Eh

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 -1514.92397186 Eh
Nuclear Repulsion 2776.66582326 Eh
Electronic Energy -4291.58979512 Eh
One Electron Energy -7592.52801571 Eh
Two Electron Energy 3300.93822058 Eh
Potential Energy -3024.02093819 Eh
Kinetic Energy 1509.09696633 Eh
Virial Ratio 2.00386125
Dispersion correction -0.033301112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.45293 18.35647 -0.09647
y -8.52968 7.47127 -1.05841
z -29.79881 28.19839 -1.60042
μ [Debye] 4.88321

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92397186 Eh
Final Single Point Energy -1514.95727297
CPCM Dielectric -0.02600346 Eh
Nuclear Repulsion 2776.66582326 Eh
Dispersion correction -0.033301112 Eh

Report data Creative Commons License
This HTML file Creative Commons License