GENERAL INFO

Title: Carbosulfan_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386458
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 1.732616
S1 N5 1.652453
O2 C10 1.342302
O2 C7 1.462171
O3 C23 1.348383
O3 C14 1.372752
O4 C23 1.208398
N5 C18 1.458212
N5 C17 1.462311
N6 C26 1.454931
N6 C23 1.355222
C7 C12 1.512987
C7 C8 1.545260
C7 C11 1.519924
C8 H27 1.090859
C8 C9 1.498862
C8 H28 1.094182
C9 C10 1.385065
C9 C13 1.382442
C10 C14 1.384090
C11 H30 1.091183
C11 H29 1.091952
C11 H31 1.090824
C12 H34 1.091478
C12 H32 1.091079
C12 H33 1.090507
C13 C15 1.392959
C13 H35 1.082711
C14 C16 1.386311
C15 C16 1.389895
C15 H36 1.081830
C16 H37 1.082968
C17 C19 1.518584
C17 H39 1.094438
C17 H38 1.093815
C18 H40 1.092287
C18 C20 1.527117
C18 H41 1.095562
C19 H42 1.091397
C19 C21 1.523909
C19 H43 1.094320
C20 H44 1.093628
C20 C22 1.523174
C20 H45 1.094456
C21 H47 1.094257
C21 H46 1.094837
C21 C24 1.520457
C22 H49 1.094479
C22 H48 1.094573
C22 C25 1.521242
C24 H51 1.092088
C24 H50 1.091823
C24 H52 1.090961
C25 H53 1.092034
C25 H54 1.091064
C25 H55 1.091885
C26 H56 1.091433
C26 H57 1.087888
C26 H58 1.087068

Solvation input

CPCM Dielectric -0.02538588Eh

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 -1514.92485130 Eh
Nuclear Repulsion 2849.83054810 Eh
Electronic Energy -4364.75539939 Eh
One Electron Energy -7738.68301857 Eh
Two Electron Energy 3373.92761917 Eh
Potential Energy -3024.02385613 Eh
Kinetic Energy 1509.09900483 Eh
Virial Ratio 2.00386048
Dispersion correction -0.035425354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06309 0.17052 0.23361
y -0.65760 0.03717 -0.62043
z -27.63286 25.61854 -2.01432
μ [Debye] 5.39016

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9248513 Eh
Final Single Point Energy -1514.96027665
CPCM Dielectric -0.02538588 Eh
Nuclear Repulsion 2849.8305481 Eh
Dispersion correction -0.035425354 Eh

Report data Creative Commons License
This HTML file Creative Commons License