GENERAL INFO

Title: Carbosulfan_CONF141_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386596
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 1.642328
S1 N6 1.731829
O2 C10 1.338981
O2 C7 1.463219
O3 C14 1.373009
O3 C23 1.347173
O4 C23 1.208607
N5 C18 1.460500
N5 C17 1.459814
N6 C26 1.456421
N6 C23 1.355535
C7 C12 1.514410
C7 C8 1.551376
C7 C11 1.516851
C8 H27 1.091853
C8 C9 1.497846
C8 H28 1.092997
C9 C13 1.383012
C9 C10 1.383924
C10 C14 1.384776
C11 H30 1.090890
C11 H31 1.091781
C11 H29 1.091984
C12 H33 1.091096
C12 H34 1.090701
C12 H32 1.091532
C13 C15 1.392674
C13 H35 1.082812
C14 C16 1.385714
C15 C16 1.390210
C15 H36 1.081769
C16 H37 1.082894
C17 H38 1.095927
C17 H39 1.091070
C17 C19 1.524838
C18 C20 1.521459
C18 H41 1.095789
C18 H40 1.092332
C19 C21 1.520388
C19 H42 1.095224
C19 H43 1.094788
C20 H45 1.090668
C20 H44 1.094805
C20 C22 1.525726
C21 H47 1.093005
C21 H46 1.093742
C21 C24 1.521590
C22 H49 1.095218
C22 H48 1.093072
C22 C25 1.522230
C24 H52 1.092296
C24 H50 1.092185
C24 H51 1.091105
C25 H55 1.092273
C25 H53 1.091342
C25 H54 1.091162
C26 H56 1.085820
C26 H57 1.091179
C26 H58 1.089141

Solvation input

CPCM Dielectric -0.02620078Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92247342 Eh
Nuclear Repulsion 2871.89082126 Eh
Electronic Energy -4386.81329468 Eh
One Electron Energy -7782.81525981 Eh
Two Electron Energy 3396.00196513 Eh
Potential Energy -3024.01181674 Eh
Kinetic Energy 1509.08934332 Eh
Virial Ratio 2.00386533
Dispersion correction -0.037111146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.94477 10.73577 -0.20900
y -13.77667 12.92998 -0.84670
z -26.44659 24.37124 -2.07535
μ [Debye] 5.72196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92247342 Eh
Final Single Point Energy -1514.95958456
CPCM Dielectric -0.02620078 Eh
Nuclear Repulsion 2871.89082126 Eh
Dispersion correction -0.037111146 Eh

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