GENERAL INFO

Title: Carbosulfan_CONF841_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386393
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 1.641730
S1 N6 1.725751
O2 C7 1.466041
O2 C10 1.339285
O3 C14 1.377624
O3 C23 1.348186
O4 C23 1.208344
N5 C18 1.455447
N5 C17 1.459543
N6 C26 1.454499
N6 C23 1.357681
C7 C12 1.515564
C7 C8 1.550058
C7 C11 1.516001
C8 H27 1.092187
C8 H28 1.092692
C8 C9 1.495420
C9 C13 1.381308
C9 C10 1.386469
C10 C14 1.384455
C11 H31 1.090074
C11 H29 1.090965
C11 H30 1.091552
C12 H32 1.091400
C12 H33 1.090868
C12 H34 1.091372
C13 C15 1.392403
C13 H35 1.082854
C14 C16 1.387113
C15 H36 1.081719
C15 C16 1.388330
C16 H37 1.083121
C17 H38 1.090920
C17 H39 1.094255
C17 C19 1.523576
C18 H40 1.091683
C18 H41 1.095156
C18 C20 1.525646
C19 H42 1.095036
C19 H43 1.094881
C19 C21 1.522347
C20 H45 1.094366
C20 C22 1.523339
C20 H44 1.093324
C21 C24 1.520922
C21 H46 1.093376
C21 H47 1.094773
C22 C25 1.520645
C22 H48 1.094606
C22 H49 1.094260
C24 H50 1.091187
C24 H51 1.092001
C24 H52 1.092034
C25 H54 1.091851
C25 H55 1.091161
C25 H53 1.092141
C26 H58 1.088247
C26 H57 1.087428
C26 H56 1.091727

Solvation input

CPCM Dielectric -0.02760760Eh

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 -1514.92481794 Eh
Nuclear Repulsion 2728.28922071 Eh
Electronic Energy -4243.21403865 Eh
One Electron Energy -7495.91979982 Eh
Two Electron Energy 3252.70576117 Eh
Potential Energy -3024.02583361 Eh
Kinetic Energy 1509.10101567 Eh
Virial Ratio 2.00385912
Dispersion correction -0.032108378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.43250 19.32333 -0.10917
y -5.44244 5.12653 -0.31591
z -28.58755 27.01078 -1.57677
μ [Debye] 4.09690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92481794 Eh
Final Single Point Energy -1514.95692632
CPCM Dielectric -0.0276076 Eh
Nuclear Repulsion 2728.28922071 Eh
Dispersion correction -0.032108378 Eh

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