GENERAL INFO

Title: Carbosulfan_CONF740_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386416
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 1.642654
S1 N6 1.733406
O2 C7 1.464581
O2 C10 1.341859
O3 C14 1.375268
O3 C23 1.347858
O4 C23 1.208921
N5 C18 1.460318
N5 C17 1.454908
N6 C26 1.455401
N6 C23 1.353791
C7 C8 1.546844
C7 C11 1.518865
C7 C12 1.512333
C8 C9 1.498283
C8 H28 1.094229
C8 H27 1.091229
C9 C13 1.382094
C9 C10 1.385964
C10 C14 1.382818
C11 H30 1.092247
C11 H29 1.090979
C11 H31 1.091493
C12 H33 1.090735
C12 H32 1.090972
C12 H34 1.091734
C13 H35 1.082830
C13 C15 1.393797
C14 C16 1.386529
C15 C16 1.389371
C15 H36 1.081946
C16 H37 1.083034
C17 H38 1.094803
C17 C19 1.526180
C17 H39 1.092711
C18 H40 1.094526
C18 C20 1.524068
C18 H41 1.089003
C19 H43 1.093280
C19 H42 1.094891
C19 C21 1.523272
C20 C22 1.522541
C20 H45 1.094955
C20 H44 1.094990
C21 H46 1.094639
C21 C24 1.521296
C21 H47 1.094926
C22 C25 1.521111
C22 H48 1.093088
C22 H49 1.094966
C24 H50 1.091290
C24 H51 1.092120
C24 H52 1.092519
C25 H55 1.091189
C25 H53 1.092082
C25 H54 1.092044
C26 H57 1.088174
C26 H58 1.090951
C26 H56 1.086805

Solvation input

CPCM Dielectric -0.02718625Eh

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 -1514.92380598 Eh
Nuclear Repulsion 2781.54637883 Eh
Electronic Energy -4296.47018480 Eh
One Electron Energy -7602.08686481 Eh
Two Electron Energy 3305.61668000 Eh
Potential Energy -3024.00794398 Eh
Kinetic Energy 1509.08413801 Eh
Virial Ratio 2.00386968
Dispersion correction -0.032684585 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.51136 18.42672 -0.08464
y -8.43921 7.44060 -0.99860
z -28.97268 26.98771 -1.98498
μ [Debye] 5.65200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92380598 Eh
Final Single Point Energy -1514.95649056
CPCM Dielectric -0.02718625 Eh
Nuclear Repulsion 2781.54637883 Eh
Dispersion correction -0.032684585 Eh

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