GENERAL INFO

Title: Carbosulfan_CONF287_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386513
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 1.652784
S1 N6 1.727181
O2 C10 1.338973
O2 C7 1.463723
O3 C14 1.374707
O3 C23 1.345962
O4 C23 1.208263
N5 C18 1.462852
N5 C17 1.459375
N6 C23 1.357087
N6 C26 1.457305
C7 C12 1.514522
C7 C11 1.517351
C7 C8 1.550647
C8 H27 1.091789
C8 C9 1.497350
C8 H28 1.093143
C9 C13 1.382701
C9 C10 1.384275
C10 C14 1.384706
C11 H31 1.091470
C11 H30 1.092094
C11 H29 1.090874
C12 H33 1.091045
C12 H34 1.090725
C12 H32 1.091291
C13 C15 1.392540
C13 H35 1.082836
C14 C16 1.385691
C15 C16 1.390125
C15 H36 1.081717
C16 H37 1.082874
C17 H38 1.094225
C17 H39 1.092489
C17 C19 1.526066
C18 H41 1.095195
C18 C20 1.520646
C18 H40 1.092739
C19 H42 1.094843
C19 C21 1.526442
C19 H43 1.092453
C20 H45 1.091557
C20 H44 1.094496
C20 C22 1.525923
C21 H47 1.093023
C21 C24 1.522831
C21 H46 1.094623
C22 H49 1.094865
C22 H48 1.093007
C22 C25 1.522352
C24 H51 1.092392
C24 H52 1.090998
C24 H50 1.091158
C25 H55 1.092417
C25 H53 1.091341
C25 H54 1.091220
C26 H56 1.090172
C26 H57 1.086003
C26 H58 1.090714

Solvation input

CPCM Dielectric -0.02660979Eh

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 -1514.92422799 Eh
Nuclear Repulsion 2822.53796408 Eh
Electronic Energy -4337.46219207 Eh
One Electron Energy -7683.98294252 Eh
Two Electron Energy 3346.52075045 Eh
Potential Energy -3024.01115606 Eh
Kinetic Energy 1509.08692806 Eh
Virial Ratio 2.00386810
Dispersion correction -0.034804791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.04057 15.89433 -0.14624
y -14.48668 13.40649 -1.08018
z -28.31599 26.42691 -1.88908
μ [Debye] 5.54370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92422799 Eh
Final Single Point Energy -1514.95903278
CPCM Dielectric -0.02660979 Eh
Nuclear Repulsion 2822.53796408 Eh
Dispersion correction -0.034804791 Eh

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