GENERAL INFO

Title: Carbosulfan_CONF524_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386453
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 1.641003
S1 N6 1.729610
O2 C7 1.462348
O2 C10 1.340137
O3 C14 1.376112
O3 C23 1.345950
O4 C23 1.208655
N5 C17 1.459265
N5 C18 1.459752
N6 C23 1.356563
N6 C26 1.456955
C7 C11 1.518102
C7 C12 1.513779
C7 C8 1.549083
C8 C9 1.497541
C8 H28 1.093635
C8 H27 1.091467
C9 C13 1.380992
C9 C10 1.386700
C10 C14 1.382544
C11 H30 1.091805
C11 H29 1.090934
C11 H31 1.091278
C12 H34 1.091574
C12 H33 1.090606
C12 H32 1.091050
C13 H35 1.082841
C13 C15 1.393955
C14 C16 1.387624
C15 C16 1.388187
C15 H36 1.081785
C16 H37 1.082916
C17 H38 1.096004
C17 H39 1.091220
C17 C19 1.525071
C18 C20 1.519663
C18 H41 1.094395
C18 H40 1.093604
C19 C21 1.520501
C19 H42 1.095136
C19 H43 1.094699
C20 C22 1.522513
C20 H44 1.091761
C20 H45 1.094706
C21 C24 1.521419
C21 H46 1.093483
C21 H47 1.093578
C22 H49 1.093179
C22 H48 1.094689
C22 C25 1.520848
C24 H50 1.091171
C24 H51 1.092177
C24 H52 1.092058
C25 H53 1.092061
C25 H55 1.092110
C25 H54 1.091164
C26 H58 1.091337
C26 H57 1.085854
C26 H56 1.089109

Solvation input

CPCM Dielectric -0.02627250Eh

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 -1514.92315181 Eh
Nuclear Repulsion 2796.10219816 Eh
Electronic Energy -4311.02534997 Eh
One Electron Energy -7631.35692058 Eh
Two Electron Energy 3320.33157061 Eh
Potential Energy -3024.02354086 Eh
Kinetic Energy 1509.10038905 Eh
Virial Ratio 2.00385843
Dispersion correction -0.033366456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.42021 14.28443 -0.13578
y -9.15666 8.21462 -0.94203
z -23.99750 22.12184 -1.87566
μ [Debye] 5.34623

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92315181 Eh
Final Single Point Energy -1514.95651826
CPCM Dielectric -0.0262725 Eh
Nuclear Repulsion 2796.10219816 Eh
Dispersion correction -0.033366456 Eh

Report data Creative Commons License
This HTML file Creative Commons License