GENERAL INFO

Title: Carbosulfan_CONF307_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386509
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 1.648857
S1 N6 1.731239
O2 C10 1.341676
O2 C7 1.460558
O3 C14 1.374592
O3 C23 1.348974
O4 C23 1.208488
N5 C17 1.458321
N5 C18 1.461439
N6 C23 1.355560
N6 C26 1.454271
C7 C8 1.547462
C7 C11 1.513874
C7 C12 1.518990
C8 H27 1.094054
C8 H28 1.091141
C8 C9 1.498258
C9 C10 1.384577
C9 C13 1.382414
C10 C14 1.383814
C11 H30 1.091379
C11 H29 1.090504
C11 H31 1.091568
C12 H34 1.091894
C12 H32 1.090849
C12 H33 1.091361
C13 H35 1.082770
C13 C15 1.392823
C14 C16 1.385651
C15 C16 1.390083
C15 H36 1.081755
C16 H37 1.082907
C17 H39 1.091701
C17 H38 1.094391
C17 C19 1.525795
C18 C20 1.521665
C18 H40 1.094607
C18 H41 1.090406
C19 H43 1.094260
C19 H42 1.094829
C19 C21 1.523089
C20 H44 1.094320
C20 H45 1.094362
C20 C22 1.524484
C21 C24 1.520877
C21 H46 1.094538
C21 H47 1.094605
C22 H49 1.094620
C22 C25 1.520579
C22 H48 1.094228
C24 H51 1.091930
C24 H52 1.091159
C24 H50 1.092165
C25 H53 1.091770
C25 H55 1.091010
C25 H54 1.091907
C26 H58 1.089205
C26 H56 1.086231
C26 H57 1.090317

Solvation input

CPCM Dielectric -0.02568970Eh

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 -1514.92503751 Eh
Nuclear Repulsion 2812.60412709 Eh
Electronic Energy -4327.52916460 Eh
One Electron Energy -7664.09178348 Eh
Two Electron Energy 3336.56261888 Eh
Potential Energy -3024.02229202 Eh
Kinetic Energy 1509.09725451 Eh
Virial Ratio 2.00386177
Dispersion correction -0.033879368 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.59065 14.47517 -0.11548
y -12.58017 11.69649 -0.88368
z -32.07206 30.13635 -1.93571
μ [Debye] 5.41659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92503751 Eh
Final Single Point Energy -1514.95891688
CPCM Dielectric -0.0256897 Eh
Nuclear Repulsion 2812.60412709 Eh
Dispersion correction -0.033879368 Eh

Report data Creative Commons License
This HTML file Creative Commons License