GENERAL INFO

Title: Carbosulfan_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386252
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 N6 1.729773
S1 N5 1.656303
O2 C10 1.340105
O2 C7 1.466278
O3 C23 1.345306
O3 C14 1.376040
O4 C23 1.211453
N5 C18 1.461429
N5 C17 1.463771
N6 C23 1.354348
N6 C26 1.458775
C7 C8 1.550508
C7 C12 1.515219
C7 C11 1.515662
C8 H28 1.092194
C8 H27 1.091805
C8 C9 1.497050
C9 C10 1.383831
C9 C13 1.382933
C10 C14 1.385299
C11 H31 1.090350
C11 H30 1.090909
C11 H29 1.091071
C12 H32 1.091396
C12 H33 1.090395
C12 H34 1.091484
C13 H35 1.082450
C13 C15 1.392666
C14 C16 1.385669
C15 C16 1.390431
C15 H36 1.081368
C16 H37 1.082671
C17 C19 1.518503
C17 H38 1.094006
C17 H39 1.093504
C18 C20 1.525749
C18 H40 1.090627
C18 H41 1.094850
C19 H42 1.091392
C19 C21 1.524654
C19 H43 1.093787
C20 H44 1.093368
C20 H45 1.093408
C20 C22 1.526592
C21 H46 1.094619
C21 H47 1.093942
C21 C24 1.520166
C22 C25 1.522550
C22 H49 1.094511
C22 H48 1.092449
C24 H52 1.091560
C24 H51 1.090586
C24 H50 1.092032
C25 H54 1.090795
C25 H53 1.090870
C25 H55 1.091812
C26 H57 1.090161
C26 H56 1.089342
C26 H58 1.085407

Solvation input

CPCM Dielectric -0.03264747Eh

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 -1514.91114928 Eh
Nuclear Repulsion 2846.35545437 Eh
Electronic Energy -4361.26660365 Eh
One Electron Energy -7731.83183731 Eh
Two Electron Energy 3370.56523366 Eh
Potential Energy -3024.01163915 Eh
Kinetic Energy 1509.10048987 Eh
Virial Ratio 2.00385041
Dispersion correction -0.036013458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.98475 3.92643 -0.05832
y -1.04249 -0.00127 -1.04376
z -27.82910 25.64527 -2.18383
μ [Debye] 6.15406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91114928 Eh
Final Single Point Energy -1514.94716274
CPCM Dielectric -0.03264747 Eh
Nuclear Repulsion 2846.35545437 Eh
Dispersion correction -0.036013458 Eh

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