GENERAL INFO

Title: Carbosulfan_CONF804_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386402
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 1.648140
S1 N6 1.725333
O2 C10 1.340432
O2 C7 1.461236
O3 C23 1.345900
O3 C14 1.376207
O4 C23 1.208268
N5 C18 1.455518
N5 C17 1.459443
N6 C26 1.456589
N6 C23 1.357496
C7 C12 1.519051
C7 C11 1.512969
C7 C8 1.546339
C8 H28 1.091086
C8 C9 1.497962
C8 H27 1.094061
C9 C10 1.386098
C9 C13 1.381618
C10 C14 1.383152
C11 H30 1.090458
C11 H29 1.091233
C11 H31 1.091021
C12 H33 1.090635
C12 H32 1.092013
C12 H34 1.091149
C13 H35 1.082784
C13 C15 1.393054
C14 C16 1.386554
C15 C16 1.389477
C15 H36 1.081797
C16 H37 1.083263
C17 C19 1.520297
C17 H38 1.096157
C17 H39 1.093738
C18 H41 1.095461
C18 C20 1.523989
C18 H40 1.092300
C19 H43 1.092482
C19 C21 1.522535
C19 H42 1.094530
C20 C22 1.523102
C20 H45 1.094629
C20 H44 1.093296
C21 C24 1.521003
C21 H46 1.094758
C21 H47 1.092674
C22 C25 1.520420
C22 H48 1.094515
C22 H49 1.094561
C24 H51 1.091018
C24 H50 1.091869
C24 H52 1.092056
C25 H53 1.091104
C25 H54 1.091835
C25 H55 1.091932
C26 H56 1.090846
C26 H57 1.085389
C26 H58 1.089465

Solvation input

CPCM Dielectric -0.02690504Eh

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 -1514.92694109 Eh
Nuclear Repulsion 2698.33800050 Eh
Electronic Energy -4213.26494159 Eh
One Electron Energy -7436.06309638 Eh
Two Electron Energy 3222.79815479 Eh
Potential Energy -3024.04413639 Eh
Kinetic Energy 1509.11719530 Eh
Virial Ratio 2.00384976
Dispersion correction -0.030257528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.05747 12.01355 -0.04392
y 15.29411 -15.19827 0.09585
z -6.92383 6.45631 -0.46751
μ [Debye] 1.21817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92694109 Eh
Final Single Point Energy -1514.95719861
CPCM Dielectric -0.02690504 Eh
Nuclear Repulsion 2698.3380005 Eh
Dispersion correction -0.030257528 Eh

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