GENERAL INFO

Title: Carbosulfan_CONF337_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386261
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 1.638383
S1 N6 1.732981
O2 C10 1.342759
O2 C7 1.464612
O3 C23 1.349492
O3 C14 1.379217
O4 C23 1.211729
N5 C18 1.456806
N5 C17 1.459718
N6 C26 1.456201
N6 C23 1.354064
C7 C12 1.512309
C7 C8 1.546162
C7 C11 1.518627
C8 H27 1.090621
C8 H28 1.093621
C8 C9 1.499137
C9 C10 1.384606
C9 C13 1.382445
C10 C14 1.382630
C11 H31 1.091908
C11 H29 1.091571
C11 H30 1.090187
C12 H34 1.090097
C12 H33 1.090610
C12 H32 1.091590
C13 H35 1.082445
C13 C15 1.393694
C14 C16 1.385861
C15 C16 1.390241
C15 H36 1.081501
C16 H37 1.082612
C17 C19 1.521493
C17 H39 1.093120
C17 H38 1.088780
C18 H40 1.092721
C18 C20 1.522570
C18 H41 1.093082
C19 H42 1.094953
C19 C21 1.522593
C19 H43 1.095079
C20 H45 1.093175
C20 H44 1.094881
C20 C22 1.521789
C21 H47 1.094202
C21 H46 1.094307
C21 C24 1.521017
C22 H49 1.094459
C22 H48 1.093222
C22 C25 1.521354
C24 H50 1.091640
C24 H52 1.091483
C24 H51 1.090702
C25 H54 1.091264
C25 H55 1.092047
C25 H53 1.091661
C26 H58 1.090750
C26 H57 1.085683
C26 H56 1.089749

Solvation input

CPCM Dielectric -0.03194390Eh

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 -1514.90995100 Eh
Nuclear Repulsion 2817.50658767 Eh
Electronic Energy -4332.41653867 Eh
One Electron Energy -7674.48287446 Eh
Two Electron Energy 3342.06633579 Eh
Potential Energy -3024.00752179 Eh
Kinetic Energy 1509.09757080 Eh
Virial Ratio 2.00385156
Dispersion correction -0.034455560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.26550 8.95889 -0.30661
y -4.01522 3.08063 -0.93459
z -30.27720 28.32835 -1.94885
μ [Debye] 5.54875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.909951 Eh
Final Single Point Energy -1514.94440656
CPCM Dielectric -0.0319439 Eh
Nuclear Repulsion 2817.50658767 Eh
Dispersion correction -0.034455560 Eh

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