GENERAL INFO

Title: Carbosulfan_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386386
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 1.645733
S1 N6 1.728794
O2 C7 1.462828
O2 C10 1.343116
O3 C14 1.375541
O3 C23 1.346178
O4 C23 1.207873
N5 C18 1.456889
N5 C17 1.459048
N6 C23 1.358760
N6 C26 1.457483
C7 C8 1.543390
C7 C11 1.511575
C7 C12 1.520810
C8 C9 1.499190
C8 H28 1.090721
C8 H27 1.094942
C9 C10 1.387779
C9 C13 1.380832
C10 C14 1.384632
C11 H30 1.090490
C11 H31 1.091176
C11 H29 1.090488
C12 H34 1.091992
C12 H33 1.090824
C12 H32 1.090853
C13 H35 1.082766
C13 C15 1.393350
C14 C16 1.387831
C15 H36 1.081734
C15 C16 1.388619
C16 H37 1.082933
C17 H38 1.096735
C17 C19 1.519650
C17 H39 1.093965
C18 C20 1.524876
C18 H41 1.095683
C18 H40 1.091304
C19 H43 1.093795
C19 H42 1.094394
C19 C21 1.521736
C20 H44 1.092447
C20 H45 1.094520
C20 C22 1.523764
C21 H47 1.092686
C21 C24 1.521016
C21 H46 1.094710
C22 C25 1.519683
C22 H49 1.094564
C22 H48 1.094920
C24 H51 1.091015
C24 H52 1.092010
C24 H50 1.092049
C25 H53 1.091443
C25 H54 1.091716
C25 H55 1.091260
C26 H58 1.088849
C26 H56 1.085713
C26 H57 1.090684

Solvation input

CPCM Dielectric -0.02532454Eh

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 -1514.92464643 Eh
Nuclear Repulsion 2763.02670148 Eh
Electronic Energy -4277.95134791 Eh
One Electron Energy -7565.45682499 Eh
Two Electron Energy 3287.50547708 Eh
Potential Energy -3024.02331193 Eh
Kinetic Energy 1509.09866550 Eh
Virial Ratio 2.00386057
Dispersion correction -0.032804226 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.24192 15.42830 0.18638
y -5.29226 4.87366 -0.41860
z -22.77260 21.18291 -1.58969
μ [Debye] 4.20517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92464643 Eh
Final Single Point Energy -1514.95745066
CPCM Dielectric -0.02532454 Eh
Nuclear Repulsion 2763.02670148 Eh
Dispersion correction -0.032804226 Eh

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