GENERAL INFO

Title: Carbosulfan_CONF481_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386467
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 1.724893
S1 N5 1.650146
O2 C10 1.340644
O2 C7 1.464899
O3 C14 1.375351
O3 C23 1.345846
O4 C23 1.208075
N5 C17 1.462361
N5 C18 1.457915
N6 C26 1.455184
N6 C23 1.357853
C7 C8 1.547462
C7 C12 1.517450
C7 C11 1.513841
C8 H28 1.091286
C8 C9 1.496672
C8 H27 1.093688
C9 C13 1.380842
C9 C10 1.387212
C10 C14 1.382203
C11 H31 1.091193
C11 H29 1.090709
C11 H30 1.091053
C12 H32 1.092016
C12 H33 1.090869
C12 H34 1.090745
C13 C15 1.393572
C13 H35 1.082829
C14 C16 1.388430
C15 H36 1.081734
C15 C16 1.387771
C16 H37 1.083172
C17 H38 1.095913
C17 H39 1.094260
C17 C19 1.519632
C18 H40 1.091741
C18 H41 1.095623
C18 C20 1.526726
C19 H42 1.094543
C19 H43 1.093591
C19 C21 1.522633
C20 H45 1.094059
C20 C22 1.522685
C20 H44 1.093710
C21 H46 1.094555
C21 H47 1.092510
C21 C24 1.521391
C22 C25 1.520815
C22 H48 1.094476
C22 H49 1.093661
C24 H52 1.091050
C24 H51 1.092023
C24 H50 1.092068
C25 H53 1.091093
C25 H55 1.091666
C25 H54 1.092049
C26 H57 1.089355
C26 H58 1.091180
C26 H56 1.086927

Solvation input

CPCM Dielectric -0.02774514Eh

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 -1514.92441962 Eh
Nuclear Repulsion 2736.72323877 Eh
Electronic Energy -4251.64765840 Eh
One Electron Energy -7512.51532108 Eh
Two Electron Energy 3260.86766269 Eh
Potential Energy -3024.03087581 Eh
Kinetic Energy 1509.10645619 Eh
Virial Ratio 2.00385524
Dispersion correction -0.032347300 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.92544 20.86301 -0.06243
y -13.31822 12.65031 -0.66791
z -21.76022 20.19388 -1.56634
μ [Debye] 4.33107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92441962 Eh
Final Single Point Energy -1514.95676692
CPCM Dielectric -0.02774514 Eh
Nuclear Repulsion 2736.72323877 Eh
Dispersion correction -0.032347300 Eh

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