GENERAL INFO

Title: Carbosulfan_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386348
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 1.636401
S1 N6 1.731196
O2 C10 1.344759
O2 C7 1.465798
O3 C14 1.377276
O3 C23 1.345851
O4 C23 1.211802
N5 C18 1.457391
N5 C17 1.455759
N6 C23 1.354142
N6 C26 1.458055
C7 C11 1.519478
C7 C12 1.511516
C7 C8 1.542119
C8 H28 1.094302
C8 C9 1.498403
C8 H27 1.090346
C9 C13 1.381130
C9 C10 1.387641
C10 C14 1.384978
C11 H29 1.091755
C11 H31 1.090368
C11 H30 1.090633
C12 H33 1.090808
C12 H32 1.090034
C12 H34 1.090405
C13 C15 1.393535
C13 H35 1.082409
C14 C16 1.387860
C15 C16 1.388591
C15 H36 1.081431
C16 H37 1.082633
C17 H38 1.095744
C17 H39 1.090788
C17 C19 1.523671
C18 H40 1.093497
C18 H41 1.092310
C18 C20 1.521124
C19 H43 1.091405
C19 H42 1.094259
C19 C21 1.523996
C20 H45 1.094785
C20 H44 1.094749
C20 C22 1.522219
C21 H47 1.094562
C21 H46 1.094271
C21 C24 1.520357
C22 H48 1.094096
C22 H49 1.094087
C22 C25 1.520775
C24 H51 1.091568
C24 H50 1.091329
C24 H52 1.090745
C25 H53 1.091543
C25 H55 1.090668
C25 H54 1.091550
C26 H58 1.090298
C26 H57 1.085365
C26 H56 1.089812

Solvation input

CPCM Dielectric -0.03235143Eh

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 -1514.90980930 Eh
Nuclear Repulsion 2750.20767344 Eh
Electronic Energy -4265.11748274 Eh
One Electron Energy -7540.05726127 Eh
Two Electron Energy 3274.93977854 Eh
Potential Energy -3024.00312269 Eh
Kinetic Energy 1509.09331339 Eh
Virial Ratio 2.00385430
Dispersion correction -0.032497324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.91497 18.71385 -1.20112
y -1.53920 0.51570 -1.02350
z -26.48844 25.30873 -1.17971
μ [Debye] 5.00802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9098093 Eh
Final Single Point Energy -1514.94230662
CPCM Dielectric -0.03235143 Eh
Nuclear Repulsion 2750.20767344 Eh
Dispersion correction -0.032497324 Eh

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