GENERAL INFO

Title: Carbosulfan_CONF458_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386476
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 1.723712
S1 N5 1.655132
O2 C7 1.461732
O2 C10 1.340589
O3 C14 1.375522
O3 C23 1.347017
O4 C23 1.208327
N5 C18 1.462318
N5 C17 1.461736
N6 C23 1.357668
N6 C26 1.457625
C7 C8 1.546443
C7 C11 1.512371
C7 C12 1.518694
C8 H27 1.094116
C8 C9 1.499393
C8 H28 1.090879
C9 C13 1.382182
C9 C10 1.385196
C10 C14 1.382893
C11 H29 1.090500
C11 H30 1.091001
C11 H31 1.091361
C12 H34 1.091982
C12 H33 1.091084
C12 H32 1.090761
C13 H35 1.082775
C13 C15 1.393454
C14 C16 1.385969
C15 C16 1.390039
C15 H36 1.081713
C16 H37 1.082901
C17 H39 1.097924
C17 C19 1.523000
C17 H38 1.090951
C18 C20 1.519124
C18 H41 1.095611
C18 H40 1.092374
C19 H42 1.094235
C19 C21 1.523887
C19 H43 1.094286
C20 C22 1.523072
C20 H44 1.092655
C20 H45 1.094627
C21 H47 1.094224
C21 C24 1.520849
C21 H46 1.094477
C22 C25 1.521434
C22 H48 1.094819
C22 H49 1.092834
C24 H52 1.091949
C24 H51 1.091034
C24 H50 1.091789
C25 H54 1.091999
C25 H55 1.092091
C25 H53 1.091174
C26 H56 1.090664
C26 H58 1.089742
C26 H57 1.085906

Solvation input

CPCM Dielectric -0.02565014Eh

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 -1514.92734027 Eh
Nuclear Repulsion 2735.58008078 Eh
Electronic Energy -4250.50742105 Eh
One Electron Energy -7510.37167329 Eh
Two Electron Energy 3259.86425224 Eh
Potential Energy -3024.02830787 Eh
Kinetic Energy 1509.10096759 Eh
Virial Ratio 2.00386082
Dispersion correction -0.030949500 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.49417 23.18265 -0.31152
y -7.43431 6.12622 -1.30809
z -27.37945 25.98870 -1.39075
μ [Debye] 4.91714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92734027 Eh
Final Single Point Energy -1514.95828977
CPCM Dielectric -0.02565014 Eh
Nuclear Repulsion 2735.58008078 Eh
Dispersion correction -0.030949500 Eh

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