GENERAL INFO

Title: Carbosulfan_CONF144_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386592
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 1.642054
S1 N6 1.731131
O2 C10 1.339527
O2 C7 1.463060
O3 C14 1.373073
O3 C23 1.347148
O4 C23 1.208526
N5 C18 1.460305
N5 C17 1.459825
N6 C26 1.456447
N6 C23 1.355659
C7 C12 1.513996
C7 C8 1.550217
C7 C11 1.517315
C8 H27 1.091632
C8 C9 1.498111
C8 H28 1.093357
C9 C13 1.382771
C9 C10 1.384422
C10 C14 1.384717
C11 H30 1.090816
C11 H31 1.092019
C11 H29 1.091702
C12 H34 1.091074
C12 H32 1.090750
C12 H33 1.091534
C13 C15 1.392831
C13 H35 1.082800
C14 C16 1.386024
C15 C16 1.389971
C15 H36 1.081752
C16 H37 1.082897
C17 H38 1.096046
C17 H39 1.091020
C17 C19 1.524571
C18 C20 1.521369
C18 H41 1.096009
C18 H40 1.092159
C19 C21 1.520528
C19 H42 1.095154
C19 H43 1.094633
C20 H45 1.090833
C20 H44 1.094795
C20 C22 1.525664
C21 H47 1.093245
C21 H46 1.093817
C21 C24 1.521559
C22 H49 1.095208
C22 H48 1.093046
C22 C25 1.522226
C24 H52 1.092351
C24 H50 1.092173
C24 H51 1.091130
C25 H54 1.092262
C25 H55 1.091269
C25 H53 1.091141
C26 H57 1.085858
C26 H58 1.090883
C26 H56 1.089405

Solvation input

CPCM Dielectric -0.02623126Eh

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 -1514.92267567 Eh
Nuclear Repulsion 2867.96459806 Eh
Electronic Energy -4382.88727374 Eh
One Electron Energy -7774.98335610 Eh
Two Electron Energy 3392.09608236 Eh
Potential Energy -3024.01083940 Eh
Kinetic Energy 1509.08816373 Eh
Virial Ratio 2.00386625
Dispersion correction -0.036858230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.12112 10.90253 -0.21858
y -13.64122 12.80648 -0.83474
z -26.65762 24.59927 -2.05834
μ [Debye] 5.67302

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92267567 Eh
Final Single Point Energy -1514.9595339
CPCM Dielectric -0.02623126 Eh
Nuclear Repulsion 2867.96459806 Eh
Dispersion correction -0.036858230 Eh

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