GENERAL INFO

Title: Carbosulfan_CONF880_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386385
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 1.664583
S1 N6 1.721490
O2 C10 1.339383
O2 C7 1.462758
O3 C23 1.345333
O3 C14 1.376793
O4 C23 1.208126
N5 C18 1.462291
N5 C17 1.463324
N6 C23 1.358985
N6 C26 1.457632
C7 C8 1.548665
C7 C11 1.518237
C7 C12 1.513952
C8 H27 1.091332
C8 C9 1.497929
C8 H28 1.093554
C9 C13 1.382000
C9 C10 1.385272
C10 C14 1.384326
C11 H31 1.091892
C11 H30 1.090732
C11 H29 1.091142
C12 H32 1.090587
C12 H33 1.091346
C12 H34 1.091333
C13 H35 1.082775
C13 C15 1.392763
C14 C16 1.385954
C15 H36 1.081645
C15 C16 1.389632
C16 H37 1.082836
C17 H39 1.091779
C17 H38 1.097051
C17 C19 1.520714
C18 C20 1.519868
C18 H41 1.098194
C18 H40 1.092228
C19 C21 1.526106
C19 H43 1.094597
C19 H42 1.091759
C20 C22 1.524941
C20 H44 1.092098
C20 H45 1.094567
C21 H47 1.094009
C21 H46 1.093007
C21 C24 1.522248
C22 H49 1.093253
C22 H48 1.092918
C22 C25 1.521237
C24 H50 1.091218
C24 H52 1.092405
C24 H51 1.091279
C25 H54 1.092353
C25 H55 1.091110
C25 H53 1.091286
C26 H57 1.090166
C26 H56 1.085160
C26 H58 1.089010

Solvation input

CPCM Dielectric -0.02581953Eh

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 -1514.92483377 Eh
Nuclear Repulsion 2797.30669078 Eh
Electronic Energy -4312.23152455 Eh
One Electron Energy -7633.79752825 Eh
Two Electron Energy 3321.56600370 Eh
Potential Energy -3024.02544108 Eh
Kinetic Energy 1509.10060730 Eh
Virial Ratio 2.00385940
Dispersion correction -0.033949621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.88908 18.53873 -0.35035
y -3.72979 2.65518 -1.07461
z -25.96536 24.61354 -1.35182
μ [Debye] 4.47887

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92483377 Eh
Final Single Point Energy -1514.9587834
CPCM Dielectric -0.02581953 Eh
Nuclear Repulsion 2797.30669078 Eh
Dispersion correction -0.033949621 Eh

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