GENERAL INFO

Title: Carbosulfan_CONF437_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386480
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 1.653536
S1 N6 1.724163
O2 C7 1.462824
O2 C10 1.341743
O3 C23 1.346430
O3 C14 1.375337
O4 C23 1.208427
N5 C18 1.462268
N5 C17 1.462836
N6 C26 1.456815
N6 C23 1.357414
C7 C8 1.545263
C7 C12 1.512420
C7 C11 1.519101
C8 H27 1.090939
C8 H28 1.094293
C8 C9 1.498588
C9 C13 1.381882
C9 C10 1.386148
C10 C14 1.383714
C11 H30 1.091075
C11 H29 1.092005
C11 H31 1.090660
C12 H33 1.090997
C12 H34 1.090695
C12 H32 1.091279
C13 H35 1.082844
C13 C15 1.393024
C14 C16 1.386692
C15 C16 1.389405
C15 H36 1.081784
C16 H37 1.082963
C17 H38 1.096041
C17 H39 1.092599
C17 C19 1.521848
C18 C20 1.524718
C18 H41 1.091111
C18 H40 1.096515
C19 H42 1.093567
C19 H43 1.093810
C19 C21 1.526316
C20 H44 1.094598
C20 H45 1.093428
C20 C22 1.526664
C21 C24 1.522922
C21 H46 1.094831
C21 H47 1.093157
C22 H48 1.093212
C22 H49 1.094647
C22 C25 1.523579
C24 H50 1.092164
C24 H52 1.091383
C24 H51 1.090250
C25 H54 1.092130
C25 H53 1.091179
C25 H55 1.091098
C26 H56 1.086177
C26 H58 1.089876
C26 H57 1.091092

Solvation input

CPCM Dielectric -0.02602603Eh

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 -1514.92485398 Eh
Nuclear Repulsion 2771.11479360 Eh
Electronic Energy -4286.03964758 Eh
One Electron Energy -7581.53640901 Eh
Two Electron Energy 3295.49676143 Eh
Potential Energy -3024.00791084 Eh
Kinetic Energy 1509.08305686 Eh
Virial Ratio 2.00387109
Dispersion correction -0.033034968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.25656 10.05215 -0.20442
y 0.90225 -1.54063 -0.63838
z -32.64966 30.96403 -1.68563
μ [Debye] 4.61088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92485398 Eh
Final Single Point Energy -1514.95788895
CPCM Dielectric -0.02602603 Eh
Nuclear Repulsion 2771.1147936 Eh
Dispersion correction -0.033034968 Eh

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