GENERAL INFO

Title: Carbosulfan_CONF281_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386269
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 1.655623
S1 N6 1.729237
O2 C10 1.341691
O2 C7 1.465685
O3 C14 1.377069
O3 C23 1.345232
O4 C23 1.211481
N5 C18 1.463734
N5 C17 1.461667
N6 C26 1.458385
N6 C23 1.354469
C7 C12 1.512884
C7 C11 1.517102
C7 C8 1.548520
C8 H27 1.090860
C8 C9 1.497520
C8 H28 1.092826
C9 C13 1.382631
C9 C10 1.384433
C10 C14 1.384363
C11 H30 1.090441
C11 H31 1.091742
C11 H29 1.091338
C12 H32 1.090353
C12 H33 1.090167
C12 H34 1.090817
C13 C15 1.392951
C13 H35 1.082442
C14 C16 1.385946
C15 C16 1.390060
C15 H36 1.081388
C16 H37 1.082520
C17 H38 1.093588
C17 H39 1.092138
C17 C19 1.526063
C18 C20 1.519755
C18 H41 1.094662
C18 H40 1.092444
C19 H43 1.092408
C19 C21 1.526231
C19 H42 1.094682
C20 H45 1.091463
C20 H44 1.094064
C20 C22 1.525965
C21 C24 1.522668
C21 H46 1.094293
C21 H47 1.092586
C22 H49 1.094768
C22 H48 1.092580
C22 C25 1.522225
C24 H50 1.091895
C24 H51 1.090700
C24 H52 1.090645
C25 H55 1.091998
C25 H53 1.091115
C25 H54 1.090749
C26 H56 1.084587
C26 H57 1.089114
C26 H58 1.088603

Solvation input

CPCM Dielectric -0.03313827Eh

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 -1514.91075249 Eh
Nuclear Repulsion 2838.50858645 Eh
Electronic Energy -4353.41933894 Eh
One Electron Energy -7716.02094383 Eh
Two Electron Energy 3362.60160489 Eh
Potential Energy -3024.01349260 Eh
Kinetic Energy 1509.10274010 Eh
Virial Ratio 2.00384865
Dispersion correction -0.035660994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.36758 15.23455 -0.13303
y -14.85176 13.70438 -1.14738
z -28.34714 26.23643 -2.11071
μ [Debye] 6.11579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91075249 Eh
Final Single Point Energy -1514.94641348
CPCM Dielectric -0.03313827 Eh
Nuclear Repulsion 2838.50858645 Eh
Dispersion correction -0.035660994 Eh

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