GENERAL INFO

Title: Carbosulfan_CONF2852_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386514
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 1.720932
S1 N5 1.663745
O2 C7 1.463120
O2 C10 1.339277
O3 C23 1.345688
O3 C14 1.377081
O4 C23 1.208260
N5 C18 1.462502
N5 C17 1.462685
N6 C26 1.458000
N6 C23 1.357932
C7 C8 1.548489
C7 C11 1.513822
C7 C12 1.518069
C8 H28 1.091308
C8 H27 1.093756
C8 C9 1.497872
C9 C13 1.382165
C9 C10 1.385034
C10 C14 1.383314
C11 H31 1.090994
C11 H30 1.090626
C11 H29 1.091159
C12 H33 1.090786
C12 H34 1.091157
C12 H32 1.091946
C13 H35 1.082760
C13 C15 1.393159
C14 C16 1.385440
C15 H36 1.081670
C15 C16 1.389954
C16 H37 1.082979
C17 H38 1.098598
C17 C19 1.519931
C17 H39 1.091589
C18 C20 1.518905
C18 H41 1.098829
C18 H40 1.092943
C19 H43 1.094488
C19 H42 1.091524
C19 C21 1.526105
C20 C22 1.523577
C20 H44 1.094233
C20 H45 1.092574
C21 H46 1.092905
C21 H47 1.094579
C21 C24 1.522724
C22 H49 1.094037
C22 H48 1.094252
C22 C25 1.520484
C24 H50 1.090925
C24 H51 1.092075
C24 H52 1.091143
C25 H54 1.090867
C25 H55 1.091641
C25 H53 1.091666
C26 H57 1.089695
C26 H56 1.090041
C26 H58 1.085438

Solvation input

CPCM Dielectric -0.02789350Eh

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 -1514.92540308 Eh
Nuclear Repulsion 2681.47070778 Eh
Electronic Energy -4196.39611086 Eh
One Electron Energy -7402.17680578 Eh
Two Electron Energy 3205.78069492 Eh
Potential Energy -3024.03275055 Eh
Kinetic Energy 1509.10734747 Eh
Virial Ratio 2.00385530
Dispersion correction -0.029786278 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.10166 15.94351 -0.15815
y 17.11672 -17.21286 -0.09614
z -6.53452 6.38047 -0.15405
μ [Debye] 0.61208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92540308 Eh
Final Single Point Energy -1514.95518935
CPCM Dielectric -0.0278935 Eh
Nuclear Repulsion 2681.47070778 Eh
Dispersion correction -0.029786278 Eh

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