GENERAL INFO

Title: Carbosulfan_CONF485_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386465
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 1.730212
S1 N5 1.645007
O2 C7 1.461790
O2 C10 1.341757
O3 C23 1.348038
O3 C14 1.374804
O4 C23 1.208451
N5 C17 1.457483
N5 C18 1.460450
N6 C26 1.456532
N6 C23 1.354980
C7 C8 1.546300
C7 C11 1.512409
C7 C12 1.519384
C8 H27 1.094192
C8 H28 1.090919
C8 C9 1.498856
C9 C13 1.382155
C9 C10 1.385130
C10 C14 1.383600
C11 H31 1.091018
C11 H30 1.090557
C11 H29 1.091473
C12 H34 1.091990
C12 H33 1.091198
C12 H32 1.090703
C13 C15 1.393306
C13 H35 1.082764
C14 C16 1.386026
C15 H36 1.081755
C15 C16 1.389879
C16 H37 1.082928
C17 H38 1.093774
C17 H39 1.092326
C17 C19 1.527503
C18 C20 1.523169
C18 H41 1.090103
C18 H40 1.094669
C19 H43 1.093371
C19 C21 1.525787
C19 H42 1.094689
C20 H45 1.094753
C20 C22 1.522023
C20 H44 1.094697
C21 H47 1.093167
C21 C24 1.522661
C21 H46 1.094717
C22 H49 1.094716
C22 C25 1.520686
C22 H48 1.093023
C24 H50 1.091076
C24 H51 1.091149
C24 H52 1.092355
C25 H55 1.091132
C25 H53 1.092033
C25 H54 1.092041
C26 H57 1.088703
C26 H58 1.090578
C26 H56 1.085359

Solvation input

CPCM Dielectric -0.02571803Eh

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 -1514.92470079 Eh
Nuclear Repulsion 2792.20940111 Eh
Electronic Energy -4307.13410189 Eh
One Electron Energy -7623.43225364 Eh
Two Electron Energy 3316.29815175 Eh
Potential Energy -3024.02206535 Eh
Kinetic Energy 1509.09736457 Eh
Virial Ratio 2.00386147
Dispersion correction -0.033652158 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.95207 20.79012 -0.16194
y -7.94154 6.89236 -1.04918
z -30.55114 28.80802 -1.74312
μ [Debye] 5.18768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92470079 Eh
Final Single Point Energy -1514.95835294
CPCM Dielectric -0.02571803 Eh
Nuclear Repulsion 2792.20940111 Eh
Dispersion correction -0.033652158 Eh

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