GENERAL INFO

Title: Carbosulfan_CONF1321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386342
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 1.665183
S1 N6 1.726022
O2 C10 1.343920
O2 C7 1.465425
O3 C14 1.371393
O3 C23 1.338883
O4 C23 1.210880
N5 C18 1.464751
N5 C17 1.464481
N6 C26 1.457797
N6 C23 1.358756
C7 C12 1.513012
C7 C11 1.517671
C7 C8 1.547521
C8 H28 1.093576
C8 H27 1.090871
C8 C9 1.497117
C9 C10 1.384102
C9 C13 1.381581
C10 C14 1.383405
C11 H31 1.090386
C11 H30 1.090865
C11 H29 1.091657
C12 H33 1.091065
C12 H34 1.090274
C12 H32 1.090914
C13 H35 1.082358
C13 C15 1.393122
C14 C16 1.389567
C15 C16 1.390022
C15 H36 1.081525
C16 H37 1.081307
C17 C19 1.518127
C17 H38 1.097674
C17 H39 1.093078
C18 C20 1.519126
C18 H41 1.097834
C18 H40 1.092547
C19 H42 1.094236
C19 H43 1.092892
C19 C21 1.522276
C20 H45 1.091589
C20 C22 1.523786
C20 H44 1.093944
C21 H47 1.092312
C21 C24 1.520700
C21 H46 1.094309
C22 H49 1.094072
C22 H48 1.094262
C22 C25 1.520676
C24 H51 1.091587
C24 H50 1.091758
C24 H52 1.090691
C25 H54 1.090721
C25 H55 1.092482
C25 H53 1.091669
C26 H56 1.088010
C26 H58 1.085506
C26 H57 1.090284

Solvation input

CPCM Dielectric -0.03285099Eh

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 -1514.91015055 Eh
Nuclear Repulsion 2763.97955695 Eh
Electronic Energy -4278.88970749 Eh
One Electron Energy -7567.03652737 Eh
Two Electron Energy 3288.14681988 Eh
Potential Energy -3024.01625356 Eh
Kinetic Energy 1509.10610301 Eh
Virial Ratio 2.00384602
Dispersion correction -0.033421299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.88620 15.92266 0.03646
y -11.76174 11.05792 -0.70382
z 13.07812 -11.77451 1.30360
μ [Debye] 3.76673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91015055 Eh
Final Single Point Energy -1514.94357184
CPCM Dielectric -0.03285099 Eh
Nuclear Repulsion 2763.97955695 Eh
Dispersion correction -0.033421299 Eh

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