GENERAL INFO

Title: Carbosulfan_CONF866_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386184
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 1.662843
S1 N6 1.724439
O2 C10 1.342137
O2 C7 1.465869
O3 C23 1.345187
O3 C14 1.379049
O4 C23 1.210946
N5 C18 1.465024
N5 C17 1.464588
N6 C23 1.357398
N6 C26 1.458567
C7 C11 1.518183
C7 C12 1.513154
C7 C8 1.546741
C8 H27 1.090835
C8 C9 1.497856
C8 H28 1.093794
C9 C13 1.382525
C9 C10 1.385983
C10 C14 1.384059
C11 H30 1.090860
C11 H29 1.091874
C11 H31 1.089925
C12 H33 1.091273
C12 H34 1.091259
C12 H32 1.090033
C13 H35 1.082630
C13 C15 1.393145
C14 C16 1.387095
C15 H36 1.081886
C15 C16 1.389675
C16 H37 1.082630
C17 C19 1.519634
C17 H38 1.096927
C17 H39 1.090616
C18 C20 1.523182
C18 H41 1.090016
C18 H40 1.098425
C19 H42 1.092405
C19 H43 1.093995
C19 C21 1.525727
C20 H45 1.093760
C20 C22 1.525927
C20 H44 1.093031
C21 H47 1.093679
C21 H46 1.092753
C21 C24 1.522454
C22 C25 1.522426
C22 H49 1.092862
C22 H48 1.094208
C24 H50 1.090684
C24 H52 1.092205
C24 H51 1.091199
C25 H53 1.091254
C25 H55 1.091063
C25 H54 1.092023
C26 H56 1.088631
C26 H57 1.085567
C26 H58 1.090110

Solvation input

CPCM Dielectric -0.03263114Eh

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 -1514.91228601 Eh
Nuclear Repulsion 2773.89384666 Eh
Electronic Energy -4288.80613268 Eh
One Electron Energy -7587.08696090 Eh
Two Electron Energy 3298.28082822 Eh
Potential Energy -3023.99059565 Eh
Kinetic Energy 1509.07830964 Eh
Virial Ratio 2.00386592
Dispersion correction -0.033185717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.77564 13.44698 -0.32866
y -0.39968 -0.61786 -1.01753
z -33.02842 31.37439 -1.65403
μ [Debye] 5.00625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91228601 Eh
Final Single Point Energy -1514.94547173
CPCM Dielectric -0.03263114 Eh
Nuclear Repulsion 2773.89384666 Eh
Dispersion correction -0.033185717 Eh

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