GENERAL INFO

Title: Carbosulfan_CONF131_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386605
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 1.640022
S1 N6 1.730144
O2 C10 1.340982
O2 C7 1.463469
O3 C23 1.347517
O3 C14 1.374092
O4 C23 1.208759
N5 C17 1.457082
N5 C18 1.459770
N6 C23 1.355855
N6 C26 1.456378
C7 C8 1.548229
C7 C11 1.513369
C7 C12 1.518515
C8 H28 1.091133
C8 H27 1.093999
C8 C9 1.498421
C9 C10 1.385079
C9 C13 1.382583
C10 C14 1.383385
C11 H30 1.091247
C11 H29 1.090748
C11 H31 1.091657
C12 H32 1.092264
C12 H33 1.090934
C12 H34 1.091710
C13 H35 1.082853
C13 C15 1.393260
C14 C16 1.386153
C15 C16 1.389849
C15 H36 1.081897
C16 H37 1.083037
C17 H39 1.093193
C17 H38 1.092967
C17 C19 1.522651
C18 C20 1.524481
C18 H40 1.094313
C18 H41 1.088500
C19 C21 1.521741
C19 H43 1.095320
C19 H42 1.093151
C20 C22 1.522433
C20 H45 1.095439
C20 H44 1.095187
C21 H47 1.094880
C21 H46 1.093304
C21 C24 1.521242
C22 H48 1.093394
C22 C25 1.521104
C22 H49 1.094805
C24 H51 1.091597
C24 H50 1.092363
C24 H52 1.092112
C25 H55 1.091481
C25 H54 1.092058
C25 H53 1.092377
C26 H57 1.086043
C26 H58 1.090313
C26 H56 1.090794

Solvation input

CPCM Dielectric -0.02599465Eh

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 -1514.92407513 Eh
Nuclear Repulsion 2810.50981712 Eh
Electronic Energy -4325.43389225 Eh
One Electron Energy -7660.31986845 Eh
Two Electron Energy 3334.88597620 Eh
Potential Energy -3024.01255878 Eh
Kinetic Energy 1509.08848364 Eh
Virial Ratio 2.00386696
Dispersion correction -0.034346731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.03455 16.83584 -0.19871
y -6.33471 5.52897 -0.80574
z -24.03321 22.25553 -1.77768
μ [Debye] 4.98663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92407513 Eh
Final Single Point Energy -1514.95842187
CPCM Dielectric -0.02599465 Eh
Nuclear Repulsion 2810.50981712 Eh
Dispersion correction -0.034346731 Eh

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