GENERAL INFO

Title: Carbosulfan_CONF451_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386242
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 1.724027
S1 N5 1.661333
O2 C10 1.341530
O2 C7 1.466601
O3 C14 1.378028
O3 C23 1.344771
O4 C23 1.211318
N5 C18 1.463478
N5 C17 1.464208
N6 C26 1.458002
N6 C23 1.358162
C7 C8 1.545170
C7 C11 1.512413
C7 C12 1.517736
C8 H28 1.090987
C8 H27 1.093541
C8 C9 1.497998
C9 C10 1.385974
C9 C13 1.382402
C10 C14 1.384306
C11 H31 1.091443
C11 H29 1.091187
C11 H30 1.090701
C12 H32 1.092224
C12 H34 1.091060
C12 H33 1.091049
C13 C15 1.393186
C13 H35 1.082669
C14 C16 1.387080
C15 C16 1.389581
C15 H36 1.081630
C16 H37 1.082685
C17 H38 1.090558
C17 C19 1.522280
C17 H39 1.097879
C18 C20 1.520017
C18 H41 1.097483
C18 H40 1.090862
C19 H43 1.094433
C19 H42 1.093909
C19 C21 1.523764
C20 H44 1.094347
C20 H45 1.092354
C20 C22 1.525451
C21 C24 1.520742
C21 H46 1.094196
C21 H47 1.093597
C22 H49 1.093194
C22 C25 1.522439
C22 H48 1.092627
C24 H51 1.091243
C24 H50 1.091682
C24 H52 1.090462
C25 H53 1.090899
C25 H55 1.091312
C25 H54 1.092123
C26 H56 1.089105
C26 H58 1.086239
C26 H57 1.090809

Solvation input

CPCM Dielectric -0.03268526Eh

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 -1514.91307579 Eh
Nuclear Repulsion 2760.94209343 Eh
Electronic Energy -4275.85516922 Eh
One Electron Energy -7561.19952922 Eh
Two Electron Energy 3285.34436000 Eh
Potential Energy -3023.99473759 Eh
Kinetic Energy 1509.08166180 Eh
Virial Ratio 2.00386421
Dispersion correction -0.032772227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.96629 20.82312 -0.14316
y -12.07371 11.06177 -1.01194
z -29.82363 28.18043 -1.64320
μ [Debye] 4.91865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91307579 Eh
Final Single Point Energy -1514.94584802
CPCM Dielectric -0.03268526 Eh
Nuclear Repulsion 2760.94209343 Eh
Dispersion correction -0.032772227 Eh

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