GENERAL INFO

Title: Carbosulfan_CONF338_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386260
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 1.641374
S1 N6 1.729133
O2 C10 1.340017
O2 C7 1.464831
O3 C14 1.378000
O3 C23 1.349408
O4 C23 1.211327
N5 C17 1.457712
N5 C18 1.457406
N6 C26 1.457709
N6 C23 1.353561
C7 C8 1.550620
C7 C11 1.514528
C7 C12 1.516549
C8 H28 1.091525
C8 H27 1.092497
C8 C9 1.497355
C9 C10 1.383186
C9 C13 1.382882
C10 C14 1.384028
C11 H29 1.091353
C11 H31 1.090408
C11 H30 1.091894
C12 H33 1.091405
C12 H34 1.090305
C12 H32 1.091231
C13 H35 1.082438
C13 C15 1.392844
C14 C16 1.385096
C15 C16 1.390725
C15 H36 1.081373
C16 H37 1.082544
C17 H38 1.095859
C17 H39 1.090934
C17 C19 1.523433
C18 H40 1.092587
C18 C20 1.523519
C18 H41 1.088958
C19 C21 1.520397
C19 H43 1.094818
C19 H42 1.094636
C20 H45 1.094061
C20 H44 1.094437
C20 C22 1.525328
C21 H47 1.093131
C21 H46 1.094000
C21 C24 1.521025
C22 H48 1.092565
C22 C25 1.522724
C22 H49 1.094463
C24 H50 1.091855
C24 H52 1.091926
C24 H51 1.090793
C25 H55 1.091893
C25 H53 1.091345
C25 H54 1.090697
C26 H58 1.085573
C26 H56 1.090143
C26 H57 1.088967

Solvation input

CPCM Dielectric -0.03292246Eh

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 -1514.90771090 Eh
Nuclear Repulsion 2858.56760364 Eh
Electronic Energy -4373.47531454 Eh
One Electron Energy -7756.38343553 Eh
Two Electron Energy 3382.90812099 Eh
Potential Energy -3024.01780017 Eh
Kinetic Energy 1509.11008928 Eh
Virial Ratio 2.00384175
Dispersion correction -0.036469204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.12119 12.87129 -0.24989
y -13.03741 12.33995 -0.69746
z -29.73359 27.38755 -2.34604
μ [Debye] 6.25343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9077109 Eh
Final Single Point Energy -1514.9441801
CPCM Dielectric -0.03292246 Eh
Nuclear Repulsion 2858.56760364 Eh
Dispersion correction -0.036469204 Eh

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