GENERAL INFO

Title: Carbosulfan_CONF211_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386539
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 1.643347
S1 N6 1.732589
O2 C7 1.461890
O2 C10 1.338695
O3 C23 1.349646
O3 C14 1.374844
O4 C23 1.208473
N5 C18 1.455136
N5 C17 1.459940
N6 C26 1.454607
N6 C23 1.354312
C7 C11 1.516972
C7 C12 1.514947
C7 C8 1.551931
C8 C9 1.497629
C8 H27 1.091998
C8 H28 1.092892
C9 C10 1.383440
C9 C13 1.383129
C10 C14 1.383774
C11 H31 1.091678
C11 H29 1.091540
C11 H30 1.090820
C12 H34 1.090720
C12 H33 1.091274
C12 H32 1.091413
C13 H35 1.082868
C13 C15 1.392773
C14 C16 1.384991
C15 H36 1.081754
C15 C16 1.390696
C16 H37 1.082867
C17 H38 1.089226
C17 C19 1.524494
C17 H39 1.094783
C18 H40 1.092424
C18 H41 1.094935
C18 C20 1.526859
C19 H42 1.094915
C19 H43 1.094811
C19 C21 1.522884
C20 H45 1.093956
C20 H44 1.093458
C20 C22 1.522715
C21 H47 1.094975
C21 H46 1.093138
C21 C24 1.521296
C22 H49 1.094564
C22 H48 1.094496
C22 C25 1.521024
C24 H52 1.092061
C24 H51 1.092002
C24 H50 1.091200
C25 H54 1.091145
C25 H53 1.092097
C25 H55 1.092163
C26 H56 1.089216
C26 H58 1.090048
C26 H57 1.086287

Solvation input

CPCM Dielectric -0.02640990Eh

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 -1514.92358398 Eh
Nuclear Repulsion 2799.39800669 Eh
Electronic Energy -4314.32159067 Eh
One Electron Energy -7637.79702318 Eh
Two Electron Energy 3323.47543251 Eh
Potential Energy -3024.02255740 Eh
Kinetic Energy 1509.09897342 Eh
Virial Ratio 2.00385966
Dispersion correction -0.033689669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.38281 11.38881 0.00600
y -1.33329 0.43165 -0.90165
z -32.96693 30.96206 -2.00486
μ [Debye] 5.58761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92358398 Eh
Final Single Point Energy -1514.95727365
CPCM Dielectric -0.0264099 Eh
Nuclear Repulsion 2799.39800669 Eh
Dispersion correction -0.033689669 Eh

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