GENERAL INFO

Title: Carbosulfan_CONF271_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386271
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 1.729928
S1 N5 1.655491
O2 C10 1.343372
O2 C7 1.465914
O3 C23 1.345394
O3 C14 1.377293
O4 C23 1.211328
N5 C18 1.461220
N5 C17 1.463150
N6 C23 1.354580
N6 C26 1.458076
C7 C8 1.546917
C7 C12 1.518821
C7 C11 1.512876
C8 H27 1.093577
C8 H28 1.090792
C8 C9 1.498127
C9 C13 1.382341
C9 C10 1.385171
C10 C14 1.384422
C11 H30 1.091059
C11 H29 1.090578
C11 H31 1.090089
C12 H33 1.091675
C12 H34 1.091932
C12 H32 1.090529
C13 H35 1.082387
C13 C15 1.393326
C14 C16 1.386246
C15 C16 1.389842
C15 H36 1.081394
C16 H37 1.082659
C17 H38 1.094080
C17 H39 1.092733
C17 C19 1.519454
C18 C20 1.526715
C18 H40 1.092214
C18 H41 1.093767
C19 C21 1.525975
C19 H42 1.091371
C19 H43 1.094061
C20 H44 1.092409
C20 H45 1.094739
C20 C22 1.525448
C21 H47 1.094981
C21 H46 1.092636
C21 C24 1.522355
C22 H48 1.094262
C22 C25 1.522547
C22 H49 1.092580
C24 H50 1.090731
C24 H52 1.091966
C24 H51 1.090858
C25 H53 1.091960
C25 H55 1.090751
C25 H54 1.090630
C26 H57 1.090066
C26 H56 1.090127
C26 H58 1.085833

Solvation input

CPCM Dielectric -0.03311510Eh

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 -1514.91077994 Eh
Nuclear Repulsion 2849.68053943 Eh
Electronic Energy -4364.59131936 Eh
One Electron Energy -7738.32262731 Eh
Two Electron Energy 3373.73130795 Eh
Potential Energy -3024.00386244 Eh
Kinetic Energy 1509.09308251 Eh
Virial Ratio 2.00385510
Dispersion correction -0.036265876 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.92491 6.76613 -0.15878
y -3.74116 2.63992 -1.10124
z -34.35611 32.23995 -2.11616
μ [Debye] 6.07701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91077994 Eh
Final Single Point Energy -1514.94704581
CPCM Dielectric -0.0331151 Eh
Nuclear Repulsion 2849.68053943 Eh
Dispersion correction -0.036265876 Eh

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