GENERAL INFO

Title: Carbosulfan_CONF754_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386412
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 1.661093
S1 N6 1.723969
O2 C7 1.462972
O2 C10 1.339860
O3 C23 1.346088
O3 C14 1.375459
O4 C23 1.208149
N5 C17 1.461617
N5 C18 1.462003
N6 C23 1.357966
N6 C26 1.457831
C7 C8 1.548240
C7 C11 1.513147
C7 C12 1.518314
C8 H27 1.093664
C8 C9 1.498642
C8 H28 1.091222
C9 C13 1.382395
C9 C10 1.384948
C10 C14 1.384329
C11 H29 1.091079
C11 H30 1.091303
C11 H31 1.090645
C12 H34 1.090761
C12 H33 1.091882
C12 H32 1.091115
C13 C15 1.392966
C13 H35 1.082793
C14 C16 1.385870
C15 C16 1.389910
C15 H36 1.081697
C16 H37 1.082957
C17 H38 1.098211
C17 C19 1.518865
C17 H39 1.093183
C18 H40 1.092430
C18 H41 1.095879
C18 C20 1.520406
C19 H42 1.094600
C19 H43 1.093086
C19 C21 1.522654
C20 H45 1.094801
C20 H44 1.091020
C20 C22 1.525186
C21 H47 1.092601
C21 C24 1.520637
C21 H46 1.094944
C22 H48 1.093073
C22 C25 1.521161
C22 H49 1.093358
C24 H52 1.091178
C24 H50 1.092063
C24 H51 1.092014
C25 H55 1.092446
C25 H54 1.091418
C25 H53 1.091152
C26 H58 1.089229
C26 H57 1.085785
C26 H56 1.090671

Solvation input

CPCM Dielectric -0.02568489Eh

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 -1514.92517612 Eh
Nuclear Repulsion 2769.17995420 Eh
Electronic Energy -4284.10513032 Eh
One Electron Energy -7577.59162862 Eh
Two Electron Energy 3293.48649830 Eh
Potential Energy -3024.02633829 Eh
Kinetic Energy 1509.10116216 Eh
Virial Ratio 2.00385926
Dispersion correction -0.032570400 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.39717 22.50222 0.10505
y -2.45859 1.37451 -1.08408
z -25.45476 23.89610 -1.55865
μ [Debye] 4.83320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92517612 Eh
Final Single Point Energy -1514.95774652
CPCM Dielectric -0.02568489 Eh
Nuclear Repulsion 2769.1799542 Eh
Dispersion correction -0.032570400 Eh

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