GENERAL INFO

Title: Carbosulfan_CONF382_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386495
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 1.654578
S1 N6 1.721849
O2 C10 1.341054
O2 C7 1.463380
O3 C14 1.374847
O3 C23 1.346077
O4 C23 1.208079
N5 C18 1.461488
N5 C17 1.461686
N6 C23 1.359236
N6 C26 1.456744
C7 C11 1.519009
C7 C12 1.512616
C7 C8 1.545701
C8 H27 1.090966
C8 C9 1.498241
C8 H28 1.094234
C9 C10 1.386266
C9 C13 1.381679
C10 C14 1.383490
C11 H30 1.090894
C11 H29 1.090998
C11 H31 1.092131
C12 H32 1.090551
C12 H33 1.091252
C12 H34 1.091476
C13 H35 1.082849
C13 C15 1.393162
C14 C16 1.386972
C15 H36 1.081758
C15 C16 1.389055
C16 H37 1.082910
C17 C19 1.519875
C17 H38 1.097660
C17 H39 1.091239
C18 H41 1.090827
C18 C20 1.521972
C18 H40 1.097595
C19 C21 1.525632
C19 H43 1.094580
C19 H42 1.092229
C20 H44 1.094728
C20 H45 1.094233
C20 C22 1.523500
C21 H47 1.093874
C21 H46 1.093090
C21 C24 1.522238
C22 H48 1.094606
C22 H49 1.094420
C22 C25 1.521109
C24 H51 1.091420
C24 H52 1.092594
C24 H50 1.091298
C25 H54 1.091221
C25 H55 1.092166
C25 H53 1.092059
C26 H56 1.089265
C26 H58 1.091070
C26 H57 1.086474

Solvation input

CPCM Dielectric -0.02609590Eh

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 -1514.92697345 Eh
Nuclear Repulsion 2750.76080715 Eh
Electronic Energy -4265.68778060 Eh
One Electron Energy -7540.71094221 Eh
Two Electron Energy 3275.02316161 Eh
Potential Energy -3024.02189816 Eh
Kinetic Energy 1509.09492471 Eh
Virial Ratio 2.00386460
Dispersion correction -0.032197105 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.17033 18.78751 -0.38282
y -0.75240 -0.09240 -0.84480
z -32.86324 31.37704 -1.48620
μ [Debye] 4.45289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92697345 Eh
Final Single Point Energy -1514.95917055
CPCM Dielectric -0.0260959 Eh
Nuclear Repulsion 2750.76080715 Eh
Dispersion correction -0.032197105 Eh

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