GENERAL INFO

Title: Carbosulfan_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386617
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 1.640931
S1 N6 1.729541
O2 C7 1.462124
O2 C10 1.338814
O3 C23 1.348145
O3 C14 1.375156
O4 C23 1.208533
N5 C18 1.457012
N5 C17 1.458996
N6 C26 1.455779
N6 C23 1.355703
C7 C11 1.517548
C7 C12 1.514215
C7 C8 1.550146
C8 C9 1.498509
C8 H27 1.091622
C8 H28 1.093179
C9 C13 1.382842
C9 C10 1.383646
C10 C14 1.383900
C11 H31 1.091711
C11 H30 1.091874
C11 H29 1.090690
C12 H32 1.090447
C12 H34 1.091142
C12 H33 1.091640
C13 H35 1.082810
C13 C15 1.392733
C14 C16 1.385318
C15 H36 1.081755
C15 C16 1.390662
C16 H37 1.082887
C17 H39 1.093821
C17 H38 1.088793
C17 C19 1.525113
C18 C20 1.523286
C18 H41 1.093147
C18 H40 1.093455
C19 H43 1.095076
C19 H42 1.095483
C19 C21 1.522564
C20 H45 1.092969
C20 C22 1.521962
C20 H44 1.095176
C21 H47 1.094461
C21 H46 1.093525
C21 C24 1.521796
C22 H48 1.092725
C22 H49 1.094742
C22 C25 1.521966
C24 H50 1.091968
C24 H52 1.091124
C24 H51 1.092023
C25 H53 1.091482
C25 H55 1.092070
C25 H54 1.092227
C26 H57 1.090667
C26 H58 1.090181
C26 H56 1.085930

Solvation input

CPCM Dielectric -0.02612110Eh

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 -1514.92338301 Eh
Nuclear Repulsion 2814.35885358 Eh
Electronic Energy -4329.28223660 Eh
One Electron Energy -7667.98070381 Eh
Two Electron Energy 3338.69846722 Eh
Potential Energy -3024.01819013 Eh
Kinetic Energy 1509.09480712 Eh
Virial Ratio 2.00386230
Dispersion correction -0.034419253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.11740 9.99585 -0.12155
y -0.06177 -0.80036 -0.86214
z -28.08794 26.15818 -1.92976
μ [Debye] 5.38118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92338301 Eh
Final Single Point Energy -1514.95780227
CPCM Dielectric -0.0261211 Eh
Nuclear Repulsion 2814.35885358 Eh
Dispersion correction -0.034419253 Eh

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