GENERAL INFO

Title: Carbosulfan_CONF1640_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386576
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 1.722013
S1 N5 1.642238
O2 C7 1.462627
O2 C10 1.341022
O3 C23 1.347973
O3 C14 1.376820
O4 C23 1.208357
N5 C18 1.455706
N5 C17 1.454722
N6 C23 1.357614
N6 C26 1.455338
C7 C8 1.545415
C7 C11 1.512040
C7 C12 1.519352
C8 H28 1.090897
C8 H27 1.094182
C8 C9 1.498061
C9 C10 1.386081
C9 C13 1.381480
C10 C14 1.382238
C11 H29 1.090995
C11 H31 1.090477
C11 H30 1.091230
C12 H34 1.090719
C12 H33 1.091992
C12 H32 1.091063
C13 H35 1.082809
C13 C15 1.393324
C14 C16 1.386467
C15 C16 1.389367
C15 H36 1.081744
C16 H37 1.083209
C17 C19 1.526240
C17 H38 1.095096
C17 H39 1.093206
C18 C20 1.523384
C18 H40 1.091796
C18 H41 1.095740
C19 H43 1.092361
C19 H42 1.092601
C19 C21 1.523756
C20 H44 1.094415
C20 C22 1.524099
C20 H45 1.093247
C21 H47 1.094799
C21 H46 1.094628
C21 C24 1.520989
C22 H48 1.094680
C22 C25 1.520789
C22 H49 1.094333
C24 H51 1.091927
C24 H50 1.092204
C24 H52 1.091043
C25 H54 1.091815
C25 H55 1.091826
C25 H53 1.091057
C26 H58 1.091275
C26 H56 1.089157
C26 H57 1.086337

Solvation input

CPCM Dielectric -0.02786415Eh

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 -1514.92473744 Eh
Nuclear Repulsion 2695.46188240 Eh
Electronic Energy -4210.38661984 Eh
One Electron Energy -7430.16361915 Eh
Two Electron Energy 3219.77699931 Eh
Potential Energy -3024.02862448 Eh
Kinetic Energy 1509.10388704 Eh
Virial Ratio 2.00385716
Dispersion correction -0.031080066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.07040 8.57257 -0.49783
y 17.88315 -17.87112 0.01203
z -18.68990 18.43676 -0.25314
μ [Debye] 1.41990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92473744 Eh
Final Single Point Energy -1514.95581751
CPCM Dielectric -0.02786415 Eh
Nuclear Repulsion 2695.4618824 Eh
Dispersion correction -0.031080066 Eh

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