GENERAL INFO

Title: Carbosulfan_CONF703_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386425
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 1.722318
S1 N5 1.654744
O2 C10 1.340209
O2 C7 1.462831
O3 C14 1.376595
O3 C23 1.346698
O4 C23 1.208276
N5 C18 1.460746
N5 C17 1.462291
N6 C23 1.358547
N6 C26 1.457434
C7 C8 1.545777
C7 C12 1.512402
C7 C11 1.518797
C8 H28 1.094104
C8 H27 1.090923
C8 C9 1.498005
C9 C10 1.385964
C9 C13 1.381630
C10 C14 1.382767
C11 H29 1.092093
C11 H30 1.091151
C11 H31 1.090708
C12 H34 1.090866
C12 H33 1.091212
C12 H32 1.090654
C13 H35 1.082789
C13 C15 1.393237
C14 C16 1.386086
C15 C16 1.389610
C15 H36 1.081798
C16 H37 1.082806
C17 H39 1.097213
C17 H38 1.091277
C17 C19 1.523200
C18 H40 1.092374
C18 C20 1.519041
C18 H41 1.098335
C19 H42 1.095090
C19 C21 1.522730
C19 H43 1.094809
C20 C22 1.523420
C20 H44 1.094599
C20 H45 1.093044
C21 H46 1.092838
C21 C24 1.520705
C21 H47 1.094831
C22 H49 1.094684
C22 H48 1.094312
C22 C25 1.520717
C24 H52 1.092212
C24 H50 1.091339
C24 H51 1.092253
C25 H55 1.092392
C25 H53 1.092068
C25 H54 1.091125
C26 H57 1.090856
C26 H58 1.086131
C26 H56 1.089487

Solvation input

CPCM Dielectric -0.02754918Eh

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 -1514.92702415 Eh
Nuclear Repulsion 2690.66184648 Eh
Electronic Energy -4205.58887063 Eh
One Electron Energy -7420.65227837 Eh
Two Electron Energy 3215.06340774 Eh
Potential Energy -3024.02405954 Eh
Kinetic Energy 1509.09703540 Eh
Virial Ratio 2.00386323
Dispersion correction -0.030344597 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.00550 16.96313 -0.04237
y 18.37230 -18.06365 0.30865
z -1.54138 1.44625 -0.09513
μ [Debye] 0.82797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92702415 Eh
Final Single Point Energy -1514.95736874
CPCM Dielectric -0.02754918 Eh
Nuclear Repulsion 2690.66184648 Eh
Dispersion correction -0.030344597 Eh

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