GENERAL INFO

Title: Carbosulfan_CONF1237_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386612
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 N6 1.726553
S1 N5 1.647360
O2 C7 1.462422
O2 C10 1.340554
O3 C23 1.345896
O3 C14 1.375273
O4 C23 1.208684
N5 C17 1.460702
N5 C18 1.456978
N6 C23 1.356941
N6 C26 1.456805
C7 C12 1.518931
C7 C11 1.512251
C7 C8 1.546058
C8 H28 1.090989
C8 C9 1.498347
C8 H27 1.094242
C9 C13 1.381958
C9 C10 1.385911
C10 C14 1.382352
C11 H31 1.090906
C11 H29 1.091218
C11 H30 1.090502
C12 H33 1.091119
C12 H32 1.090695
C12 H34 1.092056
C13 H35 1.082844
C13 C15 1.393299
C14 C16 1.386464
C15 C16 1.389599
C15 H36 1.081832
C16 H37 1.083222
C17 H39 1.093778
C17 C19 1.520597
C17 H38 1.095926
C18 C20 1.524625
C18 H41 1.094175
C18 H40 1.092485
C19 H43 1.092347
C19 C21 1.522634
C19 H42 1.094746
C20 H44 1.092799
C20 C22 1.526325
C20 H45 1.094755
C21 C24 1.521108
C21 H46 1.094723
C21 H47 1.092741
C22 H48 1.094477
C22 H49 1.092901
C22 C25 1.522771
C24 H51 1.091113
C24 H50 1.092014
C24 H52 1.092027
C25 H53 1.092259
C25 H55 1.090927
C25 H54 1.091056
C26 H57 1.085044
C26 H56 1.089586
C26 H58 1.089370

Solvation input

CPCM Dielectric -0.02711084Eh

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 -1514.92560685 Eh
Nuclear Repulsion 2699.32137655 Eh
Electronic Energy -4214.24698340 Eh
One Electron Energy -7438.02804039 Eh
Two Electron Energy 3223.78105699 Eh
Potential Energy -3024.03425924 Eh
Kinetic Energy 1509.10865239 Eh
Virial Ratio 2.00385456
Dispersion correction -0.030517367 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.57391 14.55366 -0.02026
y 14.93308 -14.82367 0.10941
z -9.24981 8.77245 -0.47736
μ [Debye] 1.24588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92560685 Eh
Final Single Point Energy -1514.95612422
CPCM Dielectric -0.02711084 Eh
Nuclear Repulsion 2699.32137655 Eh
Dispersion correction -0.030517367 Eh

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