GENERAL INFO

Title: Carbosulfan_CONF2171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386537
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 1.720831
S1 N5 1.661305
O2 C7 1.464022
O2 C10 1.339976
O3 C14 1.375873
O3 C23 1.345964
O4 C23 1.208201
N5 C17 1.463093
N5 C18 1.462155
N6 C26 1.458884
N6 C23 1.357867
C7 C12 1.518462
C7 C11 1.512644
C7 C8 1.546776
C8 H27 1.094025
C8 H28 1.091063
C8 C9 1.497972
C9 C13 1.382001
C9 C10 1.385408
C10 C14 1.383014
C11 H30 1.090559
C11 H29 1.091183
C11 H31 1.090891
C12 H34 1.092003
C12 H32 1.090795
C12 H33 1.091081
C13 C15 1.393396
C13 H35 1.082835
C14 C16 1.386094
C15 C16 1.389977
C15 H36 1.081748
C16 H37 1.083120
C17 H39 1.098859
C17 C19 1.522431
C17 H38 1.089354
C18 H41 1.098218
C18 H40 1.091163
C18 C20 1.520187
C19 H43 1.093819
C19 C21 1.523976
C19 H42 1.094278
C20 H45 1.094581
C20 H44 1.092651
C20 C22 1.524619
C21 C24 1.520779
C21 H46 1.094607
C21 H47 1.094419
C22 H49 1.093210
C22 H48 1.093009
C22 C25 1.521493
C24 H50 1.091956
C24 H51 1.091960
C24 H52 1.091072
C25 H53 1.092471
C25 H55 1.091071
C25 H54 1.091136
C26 H58 1.090421
C26 H56 1.086136
C26 H57 1.090795

Solvation input

CPCM Dielectric -0.02730377Eh

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 -1514.92560603 Eh
Nuclear Repulsion 2671.60776336 Eh
Electronic Energy -4186.53336940 Eh
One Electron Energy -7382.41444542 Eh
Two Electron Energy 3195.88107602 Eh
Potential Energy -3024.02568459 Eh
Kinetic Energy 1509.10007856 Eh
Virial Ratio 2.00386027
Dispersion correction -0.029921353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.16128 19.22286 0.06158
y 15.97142 -15.90051 0.07091
z -14.06611 13.76211 -0.30400
μ [Debye] 0.80874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92560603 Eh
Final Single Point Energy -1514.95552739
CPCM Dielectric -0.02730377 Eh
Nuclear Repulsion 2671.60776336 Eh
Dispersion correction -0.029921353 Eh

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