GENERAL INFO

Title: Carbosulfan_CONF965_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386172
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 1.724112
S1 N5 1.662841
O2 C10 1.341596
O2 C7 1.466217
O3 C14 1.377737
O3 C23 1.344050
O4 C23 1.211491
N5 C18 1.464102
N5 C17 1.465767
N6 C23 1.357393
N6 C26 1.458476
C7 C8 1.546404
C7 C11 1.512667
C7 C12 1.517729
C8 H28 1.090844
C8 H27 1.093205
C8 C9 1.497524
C9 C10 1.385869
C9 C13 1.381815
C10 C14 1.384542
C11 H30 1.090199
C11 H31 1.091071
C11 H29 1.090901
C12 H33 1.091679
C12 H32 1.090744
C12 H34 1.090123
C13 C15 1.392947
C13 H35 1.082383
C14 C16 1.386718
C15 C16 1.389115
C15 H36 1.081305
C16 H37 1.082657
C17 H38 1.090968
C17 C19 1.522391
C17 H39 1.096366
C18 C20 1.519640
C18 H40 1.090396
C18 H41 1.097449
C19 H43 1.094349
C19 H42 1.092682
C19 C21 1.526629
C20 H44 1.094055
C20 H45 1.092269
C20 C22 1.525583
C21 H47 1.094150
C21 C24 1.522525
C21 H46 1.092472
C22 H49 1.093590
C22 C25 1.522007
C22 H48 1.092646
C24 H52 1.090598
C24 H51 1.090736
C24 H50 1.091876
C25 H53 1.090741
C25 H54 1.092067
C25 H55 1.091052
C26 H56 1.085838
C26 H57 1.089039
C26 H58 1.090666

Solvation input

CPCM Dielectric -0.03289270Eh

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 -1514.91179392 Eh
Nuclear Repulsion 2780.89475465 Eh
Electronic Energy -4295.80654857 Eh
One Electron Energy -7601.04497654 Eh
Two Electron Energy 3305.23842796 Eh
Potential Energy -3024.00722649 Eh
Kinetic Energy 1509.09543256 Eh
Virial Ratio 2.00385420
Dispersion correction -0.033318598 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.89144 18.71691 -0.17454
y -13.87937 12.91945 -0.95992
z -28.81859 27.08567 -1.73292
μ [Debye] 5.05488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91179392 Eh
Final Single Point Energy -1514.94511252
CPCM Dielectric -0.0328927 Eh
Nuclear Repulsion 2780.89475465 Eh
Dispersion correction -0.033318598 Eh

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