GENERAL INFO

Title: Carbosulfan_CONF2012_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386547
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 1.724286
S1 N5 1.648837
O2 C10 1.340095
O2 C7 1.462921
O3 C14 1.376814
O3 C23 1.347021
O4 C23 1.208307
N5 C18 1.460077
N5 C17 1.459905
N6 C26 1.456039
N6 C23 1.358221
C7 C11 1.513034
C7 C12 1.518790
C7 C8 1.546743
C8 C9 1.498089
C8 H28 1.091260
C8 H27 1.093914
C9 C10 1.385608
C9 C13 1.381951
C10 C14 1.383402
C11 H30 1.090957
C11 H29 1.090568
C11 H31 1.091234
C12 H34 1.091111
C12 H32 1.091909
C12 H33 1.090770
C13 H35 1.082817
C13 C15 1.393015
C14 C16 1.385996
C15 H36 1.081781
C15 C16 1.389748
C16 H37 1.083038
C17 C19 1.525635
C17 H38 1.092827
C17 H39 1.091176
C18 H41 1.091465
C18 H40 1.096954
C18 C20 1.522491
C19 H42 1.094647
C19 H43 1.093105
C19 C21 1.526960
C20 H44 1.094216
C20 C22 1.524014
C20 H45 1.094421
C21 C24 1.522990
C21 H46 1.094564
C21 H47 1.092936
C22 C25 1.520902
C22 H48 1.094244
C22 H49 1.094227
C24 H52 1.091107
C24 H51 1.090754
C24 H50 1.092324
C25 H55 1.091002
C25 H53 1.091879
C25 H54 1.091902
C26 H57 1.091077
C26 H58 1.089092
C26 H56 1.086384

Solvation input

CPCM Dielectric -0.02789712Eh

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 -1514.92580363 Eh
Nuclear Repulsion 2669.40497665 Eh
Electronic Energy -4184.33078028 Eh
One Electron Energy -7377.94565544 Eh
Two Electron Energy 3193.61487515 Eh
Potential Energy -3024.01493088 Eh
Kinetic Energy 1509.08912725 Eh
Virial Ratio 2.00386768
Dispersion correction -0.030430934 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.60606 18.62468 0.01862
y 24.49712 -24.05046 0.44667
z -2.75001 2.77016 0.02015
μ [Debye] 1.13748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92580363 Eh
Final Single Point Energy -1514.95623456
CPCM Dielectric -0.02789712 Eh
Nuclear Repulsion 2669.40497665 Eh
Dispersion correction -0.030430934 Eh

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