GENERAL INFO

Title: Carbosulfan_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386353
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 1.736964
S1 N5 1.640440
O2 C10 1.342915
O2 C7 1.465025
O3 C14 1.377303
O3 C23 1.347616
O4 C23 1.212045
N5 C18 1.459515
N5 C17 1.456329
N6 C23 1.352520
N6 C26 1.457926
C7 C8 1.543933
C7 C11 1.512228
C7 C12 1.518741
C8 H27 1.094142
C8 H28 1.090429
C8 C9 1.498953
C9 C10 1.386130
C9 C13 1.382046
C10 C14 1.384617
C11 H30 1.090570
C11 H29 1.090115
C11 H31 1.091183
C12 H34 1.090245
C12 H32 1.090802
C12 H33 1.091896
C13 H35 1.082410
C13 C15 1.393425
C14 C16 1.387067
C15 H36 1.081459
C15 C16 1.389513
C16 H37 1.082649
C17 C19 1.524147
C17 H38 1.094121
C17 H39 1.093383
C18 H40 1.090300
C18 C20 1.522704
C18 H41 1.095365
C19 H43 1.093185
C19 H42 1.092908
C19 C21 1.523465
C20 H45 1.094458
C20 H44 1.089876
C20 C22 1.524158
C21 H47 1.094149
C21 H46 1.094237
C21 C24 1.521090
C22 H49 1.094724
C22 C25 1.520463
C22 H48 1.094141
C24 H51 1.090645
C24 H50 1.091741
C24 H52 1.091576
C25 H53 1.090678
C25 H55 1.091197
C25 H54 1.091697
C26 H58 1.089663
C26 H57 1.090052
C26 H56 1.085342

Solvation input

CPCM Dielectric -0.03185463Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.90979554 Eh
Nuclear Repulsion 2841.44063545 Eh
Electronic Energy -4356.35043099 Eh
One Electron Energy -7722.30016054 Eh
Two Electron Energy 3365.94972955 Eh
Potential Energy -3024.00346093 Eh
Kinetic Energy 1509.09366539 Eh
Virial Ratio 2.00385406
Dispersion correction -0.035680641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.44416 12.32637 -0.11778
y -16.49421 15.92609 -0.56811
z -27.05502 24.98237 -2.07264
μ [Debye] 5.47076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90979554 Eh
Final Single Point Energy -1514.94547618
CPCM Dielectric -0.03185463 Eh
Nuclear Repulsion 2841.44063545 Eh
Dispersion correction -0.035680641 Eh

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