GENERAL INFO

Title: Carbosulfan_CONF472_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386470
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 1.721452
S1 N5 1.659637
O2 C7 1.462595
O2 C10 1.340571
O3 C14 1.375149
O3 C23 1.345900
O4 C23 1.208134
N5 C18 1.462155
N5 C17 1.463181
N6 C26 1.457091
N6 C23 1.359112
C7 C8 1.545621
C7 C11 1.512326
C7 C12 1.519182
C8 H28 1.090921
C8 H27 1.093938
C8 C9 1.498597
C9 C13 1.381477
C9 C10 1.385658
C10 C14 1.383220
C11 H31 1.091312
C11 H29 1.091086
C11 H30 1.090388
C12 H34 1.091930
C12 H33 1.091037
C12 H32 1.090718
C13 C15 1.393172
C13 H35 1.082655
C14 C16 1.386158
C15 C16 1.389337
C15 H36 1.081321
C16 H37 1.082820
C17 H38 1.090841
C17 C19 1.522248
C17 H39 1.097888
C18 C20 1.519789
C18 H41 1.097546
C18 H40 1.090952
C19 H43 1.094312
C19 H42 1.093993
C19 C21 1.523817
C20 H44 1.094549
C20 H45 1.092259
C20 C22 1.525414
C21 H47 1.094083
C21 C24 1.520695
C21 H46 1.094267
C22 C25 1.522287
C22 H48 1.092872
C22 H49 1.093511
C24 H50 1.091814
C24 H52 1.090912
C24 H51 1.091675
C25 H53 1.091078
C25 H54 1.092303
C25 H55 1.091181
C26 H57 1.085857
C26 H58 1.089032
C26 H56 1.090539

Solvation input

CPCM Dielectric -0.02608855Eh

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 -1514.92697178 Eh
Nuclear Repulsion 2757.47334910 Eh
Electronic Energy -4272.40032087 Eh
One Electron Energy -7554.06719707 Eh
Two Electron Energy 3281.66687619 Eh
Potential Energy -3024.03549905 Eh
Kinetic Energy 1509.10852728 Eh
Virial Ratio 2.00385555
Dispersion correction -0.032442950 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.15302 21.00244 -0.15058
y -12.31658 11.27847 -1.03811
z -29.54712 28.09145 -1.45566
μ [Debye] 4.56061

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92697178 Eh
Final Single Point Energy -1514.95941473
CPCM Dielectric -0.02608855 Eh
Nuclear Repulsion 2757.4733491 Eh
Dispersion correction -0.032442950 Eh

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