GENERAL INFO

Title: Carbosulfan_CONF253_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386275
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 1.727812
S1 N5 1.665936
O2 C10 1.341945
O2 C7 1.464659
O3 C23 1.343255
O3 C14 1.376159
O4 C23 1.211177
N5 C17 1.463725
N5 C18 1.464197
N6 C23 1.358285
N6 C26 1.457487
C7 C11 1.513046
C7 C8 1.545960
C7 C12 1.517804
C8 H27 1.093264
C8 H28 1.090882
C8 C9 1.497802
C9 C10 1.385878
C9 C13 1.382030
C10 C14 1.385297
C11 H29 1.090859
C11 H30 1.090177
C11 H31 1.091004
C12 H33 1.091630
C12 H32 1.090803
C12 H34 1.090244
C13 H35 1.082417
C13 C15 1.392866
C14 C16 1.387180
C15 H36 1.081381
C15 C16 1.389071
C16 H37 1.082681
C17 C19 1.517231
C17 H39 1.092999
C17 H38 1.098215
C18 C20 1.517988
C18 H40 1.092664
C18 H41 1.096096
C19 H42 1.092213
C19 H43 1.093820
C19 C21 1.524145
C20 H45 1.091294
C20 H44 1.093753
C20 C22 1.524074
C21 C24 1.520293
C21 H46 1.094046
C21 H47 1.093766
C22 H49 1.093924
C22 H48 1.093612
C22 C25 1.520081
C24 H52 1.091466
C24 H50 1.090552
C24 H51 1.091514
C25 H53 1.092187
C25 H54 1.091557
C25 H55 1.090635
C26 H57 1.088147
C26 H58 1.090618
C26 H56 1.086122

Solvation input

CPCM Dielectric -0.03235254Eh

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 -1514.91255452 Eh
Nuclear Repulsion 2785.27800244 Eh
Electronic Energy -4300.19055696 Eh
One Electron Energy -7609.83655350 Eh
Two Electron Energy 3309.64599654 Eh
Potential Energy -3024.01862822 Eh
Kinetic Energy 1509.10607370 Eh
Virial Ratio 2.00384763
Dispersion correction -0.033517178 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.49327 16.56405 0.07078
y -8.71900 7.68579 -1.03321
z -21.65793 19.90312 -1.75481
μ [Debye] 5.17921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91255452 Eh
Final Single Point Energy -1514.9460717
CPCM Dielectric -0.03235254 Eh
Nuclear Repulsion 2785.27800244 Eh
Dispersion correction -0.033517178 Eh

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