GENERAL INFO

Title: Carbosulfan_CONF1027_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386365
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 1.654227
S1 N6 1.728356
O2 C10 1.343815
O2 C7 1.466745
O3 C14 1.377651
O3 C23 1.345176
O4 C23 1.212170
N5 C17 1.461339
N5 C18 1.462821
N6 C23 1.354189
N6 C26 1.459412
C7 C11 1.518468
C7 C12 1.511121
C7 C8 1.545057
C8 H27 1.090436
C8 H28 1.093827
C8 C9 1.498012
C9 C13 1.381775
C9 C10 1.386180
C10 C14 1.381846
C11 H29 1.090253
C11 H31 1.090860
C11 H30 1.091897
C12 H33 1.090149
C12 H34 1.090910
C12 H32 1.090533
C13 H35 1.082389
C13 C15 1.394055
C14 C16 1.386683
C15 H36 1.081388
C15 C16 1.389298
C16 H37 1.083104
C17 C19 1.523655
C17 H39 1.091812
C17 H38 1.094626
C18 C20 1.518596
C18 H40 1.093188
C18 H41 1.096153
C19 H42 1.094265
C19 C21 1.523759
C19 H43 1.092613
C20 H44 1.093776
C20 H45 1.091950
C20 C22 1.523719
C21 C24 1.520670
C21 H47 1.094139
C21 H46 1.094134
C22 C25 1.520613
C22 H48 1.094231
C22 H49 1.093882
C24 H52 1.090733
C24 H51 1.091570
C24 H50 1.091624
C25 H53 1.091653
C25 H54 1.091519
C25 H55 1.090569
C26 H56 1.090913
C26 H58 1.086037
C26 H57 1.089760

Solvation input

CPCM Dielectric -0.03417411Eh

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 -1514.91304574 Eh
Nuclear Repulsion 2713.88395694 Eh
Electronic Energy -4228.79700268 Eh
One Electron Energy -7467.28467869 Eh
Two Electron Energy 3238.48767601 Eh
Potential Energy -3024.00866845 Eh
Kinetic Energy 1509.09562271 Eh
Virial Ratio 2.00385491
Dispersion correction -0.030897012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.22672 13.27517 0.04846
y 6.28800 -5.98320 0.30479
z -11.22621 10.66199 -0.56422
μ [Debye] 1.63466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91304574 Eh
Final Single Point Energy -1514.94394275
CPCM Dielectric -0.03417411 Eh
Nuclear Repulsion 2713.88395694 Eh
Dispersion correction -0.030897012 Eh

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