GENERAL INFO

Title: Carbosulfan_CONF388_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386493
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 1.645186
S1 N6 1.722648
O2 C10 1.340402
O2 C7 1.463263
O3 C14 1.374808
O3 C23 1.348284
O4 C23 1.208163
N5 C17 1.457711
N5 C18 1.457028
N6 C26 1.456983
N6 C23 1.355751
C7 C8 1.549082
C7 C11 1.513504
C7 C12 1.517930
C8 H28 1.091377
C8 H27 1.093717
C8 C9 1.497839
C9 C10 1.383850
C9 C13 1.382696
C10 C14 1.383394
C11 H31 1.091159
C11 H30 1.090686
C11 H29 1.091577
C12 H33 1.091925
C12 H34 1.090763
C12 H32 1.091495
C13 H35 1.082777
C13 C15 1.392818
C14 C16 1.385340
C15 C16 1.390355
C15 H36 1.081703
C16 H37 1.082872
C17 H39 1.091141
C17 H38 1.096409
C17 C19 1.523899
C18 C20 1.524101
C18 H40 1.092574
C18 H41 1.089351
C19 C21 1.521066
C19 H42 1.095079
C19 H43 1.094790
C20 H45 1.094436
C20 H44 1.094833
C20 C22 1.525519
C21 H47 1.093285
C21 H46 1.094392
C21 C24 1.521262
C22 H48 1.093092
C22 C25 1.522323
C22 H49 1.094774
C24 H52 1.092101
C24 H50 1.092236
C24 H51 1.091185
C25 H53 1.091334
C25 H54 1.091288
C25 H55 1.092228
C26 H58 1.086059
C26 H56 1.090275
C26 H57 1.089601

Solvation input

CPCM Dielectric -0.02644378Eh

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 -1514.92201789 Eh
Nuclear Repulsion 2842.18417233 Eh
Electronic Energy -4357.10619023 Eh
One Electron Energy -7723.50688069 Eh
Two Electron Energy 3366.40069047 Eh
Potential Energy -3024.02615321 Eh
Kinetic Energy 1509.10413531 Eh
Virial Ratio 2.00385519
Dispersion correction -0.035514348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.71880 13.50601 -0.21279
y -12.24701 11.60007 -0.64694
z -29.84719 27.78386 -2.06333
μ [Debye] 5.52287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92201789 Eh
Final Single Point Energy -1514.95753224
CPCM Dielectric -0.02644378 Eh
Nuclear Repulsion 2842.18417233 Eh
Dispersion correction -0.035514348 Eh

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