GENERAL INFO

Title: Carbosulfan_CONF410_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386489
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 1.642094
S1 N6 1.733611
O2 C7 1.464418
O2 C10 1.339227
O3 C23 1.348146
O3 C14 1.374567
O4 C23 1.208920
N5 C18 1.460886
N5 C17 1.455757
N6 C26 1.456904
N6 C23 1.353361
C7 C8 1.551056
C7 C11 1.514703
C7 C12 1.516591
C8 H27 1.093238
C8 C9 1.497756
C8 H28 1.091791
C9 C13 1.382753
C9 C10 1.383946
C10 C14 1.384464
C11 H29 1.091561
C11 H30 1.090621
C11 H31 1.091165
C12 H32 1.091737
C12 H33 1.090627
C12 H34 1.091385
C13 C15 1.392819
C13 H35 1.082782
C14 C16 1.385262
C15 C16 1.390224
C15 H36 1.081727
C16 H37 1.082916
C17 H38 1.094743
C17 C19 1.526912
C17 H39 1.091651
C18 H40 1.094955
C18 C20 1.523748
C18 H41 1.088471
C19 H42 1.093254
C19 H43 1.093019
C19 C21 1.525047
C20 C22 1.522505
C20 H45 1.095019
C20 H44 1.094944
C21 H47 1.094647
C21 H46 1.093222
C21 C24 1.521922
C22 C25 1.520986
C22 H48 1.093164
C22 H49 1.094865
C24 H52 1.091254
C24 H51 1.091191
C24 H50 1.092352
C25 H55 1.091237
C25 H53 1.092180
C25 H54 1.091947
C26 H58 1.089550
C26 H56 1.085908
C26 H57 1.090545

Solvation input

CPCM Dielectric -0.02641665Eh

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 -1514.92392815 Eh
Nuclear Repulsion 2785.64491940 Eh
Electronic Energy -4300.56884755 Eh
One Electron Energy -7610.34772673 Eh
Two Electron Energy 3309.77887918 Eh
Potential Energy -3024.01781099 Eh
Kinetic Energy 1509.09388285 Eh
Virial Ratio 2.00386328
Dispersion correction -0.032922665 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.15359 20.05693 -0.09666
y -7.24343 6.12198 -1.12145
z -27.44058 25.57193 -1.86864
μ [Debye] 5.54487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92392815 Eh
Final Single Point Energy -1514.95685081
CPCM Dielectric -0.02641665 Eh
Nuclear Repulsion 2785.6449194 Eh
Dispersion correction -0.032922665 Eh

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