GENERAL INFO

Title: Carbosulfan_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386587
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 1.732791
S1 N5 1.638898
O2 C10 1.340622
O2 C7 1.460361
O3 C23 1.347502
O3 C14 1.374583
O4 C23 1.208326
N5 C17 1.456313
N5 C18 1.453562
N6 C26 1.456650
N6 C23 1.356145
C7 C8 1.546200
C7 C12 1.513281
C7 C11 1.519776
C8 H27 1.091077
C8 H28 1.094135
C8 C9 1.499287
C9 C10 1.385738
C9 C13 1.382186
C10 C14 1.385439
C11 H29 1.091926
C11 H30 1.090949
C11 H31 1.090830
C12 H34 1.091073
C12 H32 1.090396
C12 H33 1.091550
C13 H35 1.082794
C13 C15 1.392898
C14 C16 1.386449
C15 C16 1.389818
C15 H36 1.081836
C16 H37 1.082944
C17 H39 1.090657
C17 H38 1.096021
C17 C19 1.524305
C18 C20 1.524963
C18 H40 1.094013
C18 H41 1.094612
C19 H42 1.094777
C19 H43 1.090995
C19 C21 1.524034
C20 H44 1.093348
C20 H45 1.093244
C20 C22 1.523137
C21 H46 1.094782
C21 H47 1.094724
C21 C24 1.520054
C22 H49 1.094541
C22 H48 1.094587
C22 C25 1.520669
C24 H50 1.091107
C24 H51 1.091936
C24 H52 1.091952
C25 H55 1.091170
C25 H53 1.091914
C25 H54 1.091907
C26 H58 1.091034
C26 H56 1.086061
C26 H57 1.090010

Solvation input

CPCM Dielectric -0.02571575Eh

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 -1514.92369490 Eh
Nuclear Repulsion 2833.90687494 Eh
Electronic Energy -4348.83056984 Eh
One Electron Energy -7706.98192917 Eh
Two Electron Energy 3358.15135933 Eh
Potential Energy -3024.01785747 Eh
Kinetic Energy 1509.09416257 Eh
Virial Ratio 2.00386293
Dispersion correction -0.035306862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.09496 3.52929 -0.56567
y -4.30576 3.35450 -0.95126
z -33.31960 31.59391 -1.72569
μ [Debye] 5.21092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9236949 Eh
Final Single Point Energy -1514.95900176
CPCM Dielectric -0.02571575 Eh
Nuclear Repulsion 2833.90687494 Eh
Dispersion correction -0.035306862 Eh

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