GENERAL INFO

Title: Carbosulfan_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386457
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 1.721028
S1 N5 1.660196
O2 C10 1.341004
O2 C7 1.462490
O3 C14 1.374895
O3 C23 1.345546
O4 C23 1.208196
N5 C18 1.461560
N5 C17 1.462061
N6 C23 1.358536
N6 C26 1.457274
C7 C8 1.546223
C7 C11 1.512387
C7 C12 1.519058
C8 H28 1.090992
C8 H27 1.094094
C8 C9 1.498413
C9 C10 1.385771
C9 C13 1.381980
C10 C14 1.383396
C11 H29 1.091041
C11 H30 1.091236
C11 H31 1.090536
C12 H33 1.092014
C12 H32 1.091020
C12 H34 1.090731
C13 C15 1.393145
C13 H35 1.082797
C14 C16 1.386616
C15 C16 1.389353
C15 H36 1.081721
C16 H37 1.082948
C17 H38 1.090271
C17 H39 1.097818
C17 C19 1.524465
C18 C20 1.518757
C18 H41 1.097402
C18 H40 1.091847
C19 H42 1.093315
C19 H43 1.094648
C19 C21 1.524610
C20 C22 1.523859
C20 H44 1.094531
C20 H45 1.092367
C21 H47 1.093028
C21 H46 1.093140
C21 C24 1.522224
C22 C25 1.520494
C22 H48 1.094164
C22 H49 1.094480
C24 H52 1.090982
C24 H50 1.091204
C24 H51 1.092443
C25 H55 1.091869
C25 H53 1.091827
C25 H54 1.091001
C26 H57 1.089641
C26 H56 1.086124
C26 H58 1.090710

Solvation input

CPCM Dielectric -0.02545207Eh

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 -1514.92678695 Eh
Nuclear Repulsion 2784.91822145 Eh
Electronic Energy -4299.84500840 Eh
One Electron Energy -7609.08586285 Eh
Two Electron Energy 3309.24085445 Eh
Potential Energy -3024.03010882 Eh
Kinetic Energy 1509.10332188 Eh
Virial Ratio 2.00385889
Dispersion correction -0.033202848 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.96038 15.90269 -0.05769
y -4.79965 3.73541 -1.06425
z -24.91763 23.42979 -1.48784
μ [Debye] 4.65199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92678695 Eh
Final Single Point Energy -1514.95998979
CPCM Dielectric -0.02545207 Eh
Nuclear Repulsion 2784.91822145 Eh
Dispersion correction -0.033202848 Eh

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