GENERAL INFO

Title: Carbosulfan_CONF867_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386390
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 1.730342
S1 N5 1.651837
O2 C7 1.462913
O2 C10 1.342408
O3 C23 1.342852
O3 C14 1.371735
O4 C23 1.208174
N5 C17 1.462764
N5 C18 1.458191
N6 C26 1.455771
N6 C23 1.357590
C7 C12 1.519407
C7 C8 1.545255
C7 C11 1.512762
C8 C9 1.498076
C8 H28 1.090878
C8 H27 1.094340
C9 C13 1.380730
C9 C10 1.387125
C10 C14 1.382035
C11 H31 1.090509
C11 H29 1.091150
C11 H30 1.091201
C12 H34 1.092087
C12 H32 1.090796
C12 H33 1.091113
C13 C15 1.394052
C13 H35 1.082792
C14 C16 1.389487
C15 C16 1.388196
C15 H36 1.081794
C16 H37 1.082800
C17 H38 1.095802
C17 C19 1.519450
C17 H39 1.093914
C18 C20 1.525108
C18 H41 1.095449
C18 H40 1.092175
C19 H42 1.091584
C19 H43 1.094321
C19 C21 1.523948
C20 H44 1.093538
C20 C22 1.522978
C20 H45 1.094512
C21 H47 1.094425
C21 C24 1.520829
C21 H46 1.094574
C22 C25 1.520530
C22 H48 1.094539
C22 H49 1.094425
C24 H52 1.092589
C24 H51 1.091867
C24 H50 1.091088
C25 H55 1.091129
C25 H53 1.091896
C25 H54 1.091967
C26 H58 1.091901
C26 H56 1.086743
C26 H57 1.089011

Solvation input

CPCM Dielectric -0.02698714Eh

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 -1514.92487983 Eh
Nuclear Repulsion 2759.42407570 Eh
Electronic Energy -4274.34895554 Eh
One Electron Energy -7557.77537215 Eh
Two Electron Energy 3283.42641661 Eh
Potential Energy -3024.02299940 Eh
Kinetic Energy 1509.09811957 Eh
Virial Ratio 2.00386109
Dispersion correction -0.032819196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.24861 6.10685 -0.14177
y 5.63446 -6.06322 -0.42876
z -16.06968 14.79342 -1.27626
μ [Debye] 3.44108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92487983 Eh
Final Single Point Energy -1514.95769903
CPCM Dielectric -0.02698714 Eh
Nuclear Repulsion 2759.4240757 Eh
Dispersion correction -0.032819196 Eh

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