GENERAL INFO

Title: Carbosulfan_CONF773_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386407
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 1.640048
S1 N6 1.725956
O2 C7 1.462463
O2 C10 1.340277
O3 C23 1.348724
O3 C14 1.374439
O4 C23 1.208236
N5 C17 1.456326
N5 C18 1.455924
N6 C26 1.456332
N6 C23 1.356854
C7 C8 1.547276
C7 C11 1.512777
C7 C12 1.518721
C8 H27 1.094220
C8 C9 1.498560
C8 H28 1.091240
C9 C13 1.382420
C9 C10 1.384574
C10 C14 1.382793
C11 H31 1.090216
C11 H29 1.090953
C11 H30 1.091348
C12 H33 1.090585
C12 H32 1.091935
C12 H34 1.091185
C13 H35 1.082663
C13 C15 1.392944
C14 C16 1.385534
C15 C16 1.390069
C15 H36 1.081821
C16 H37 1.082747
C17 H39 1.093060
C17 H38 1.094508
C17 C19 1.522062
C18 H40 1.094501
C18 C20 1.522988
C18 H41 1.088705
C19 H43 1.094431
C19 H42 1.095016
C19 C21 1.522835
C20 C22 1.521880
C20 H45 1.095286
C20 H44 1.094924
C21 H46 1.094437
C21 H47 1.094668
C21 C24 1.521427
C22 C25 1.520452
C22 H48 1.093564
C22 H49 1.094782
C24 H52 1.091258
C24 H51 1.092129
C24 H50 1.091875
C25 H54 1.091986
C25 H55 1.090976
C25 H53 1.092137
C26 H57 1.090071
C26 H56 1.087068
C26 H58 1.091452

Solvation input

CPCM Dielectric -0.02642934Eh

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 2727.68750751 Eh
Electronic Energy -4242.61254502 Eh
One Electron Energy -7494.58934021 Eh
Two Electron Energy 3251.97679519 Eh
Potential Energy -3024.04387344 Eh
Kinetic Energy 1509.11883594 Eh
Virial Ratio 2.00384741
Dispersion correction -0.030768983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.78533 25.59826 -0.18707
y -2.37544 1.30628 -1.06917
z -29.35361 27.57014 -1.78347
μ [Debye] 5.30675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92503751 Eh
Final Single Point Energy -1514.95580649
CPCM Dielectric -0.02642934 Eh
Nuclear Repulsion 2727.68750751 Eh
Dispersion correction -0.030768983 Eh

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