GENERAL INFO

Title: Carbosulfan_CONF938_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386376
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 1.643384
S1 N6 1.733165
O2 C10 1.340710
O2 C7 1.463511
O3 C23 1.348487
O3 C14 1.374562
O4 C23 1.208880
N5 C18 1.457058
N5 C17 1.461128
N6 C26 1.456643
N6 C23 1.353715
C7 C12 1.512790
C7 C8 1.547988
C7 C11 1.518055
C8 H28 1.093822
C8 H27 1.090991
C8 C9 1.498424
C9 C10 1.384378
C9 C13 1.382400
C10 C14 1.383201
C11 H30 1.091885
C11 H29 1.090736
C11 H31 1.091103
C12 H33 1.090957
C12 H34 1.090502
C12 H32 1.091452
C13 H35 1.082775
C13 C15 1.393075
C14 C16 1.385342
C15 C16 1.390143
C15 H36 1.081692
C16 H37 1.082807
C17 C19 1.522707
C17 H38 1.088498
C17 H39 1.095775
C18 C20 1.526560
C18 H40 1.091473
C18 H41 1.094292
C19 C21 1.523747
C19 H42 1.094368
C19 H43 1.094268
C20 H44 1.092841
C20 C22 1.525317
C20 H45 1.093214
C21 H46 1.094517
C21 H47 1.094403
C21 C24 1.520912
C22 H49 1.094422
C22 C25 1.521867
C22 H48 1.093067
C24 H52 1.091876
C24 H51 1.091042
C24 H50 1.091851
C25 H53 1.091048
C25 H54 1.091083
C25 H55 1.092157
C26 H57 1.089769
C26 H58 1.090038
C26 H56 1.085739

Solvation input

CPCM Dielectric -0.02627481Eh

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 -1514.92431896 Eh
Nuclear Repulsion 2786.81150950 Eh
Electronic Energy -4301.73582847 Eh
One Electron Energy -7612.63323861 Eh
Two Electron Energy 3310.89741014 Eh
Potential Energy -3024.02426975 Eh
Kinetic Energy 1509.09995079 Eh
Virial Ratio 2.00385950
Dispersion correction -0.032668816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.96689 11.86532 -0.10157
y -3.77661 2.71104 -1.06557
z -33.79014 31.89231 -1.89782
μ [Debye] 5.53826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92431896 Eh
Final Single Point Energy -1514.95698778
CPCM Dielectric -0.02627481 Eh
Nuclear Repulsion 2786.8115095 Eh
Dispersion correction -0.032668816 Eh

Report data Creative Commons License
This HTML file Creative Commons License