GENERAL INFO

Title: Carbosulfan_CONF2487_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386526
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 1.721739
S1 N5 1.662560
O2 C10 1.339296
O2 C7 1.462680
O3 C23 1.345679
O3 C14 1.377038
O4 C23 1.208366
N5 C17 1.461108
N5 C18 1.461248
N6 C23 1.358831
N6 C26 1.457086
C7 C12 1.518817
C7 C11 1.513345
C7 C8 1.547784
C8 H28 1.091190
C8 C9 1.498046
C8 H27 1.093909
C9 C10 1.385339
C9 C13 1.382180
C10 C14 1.382690
C11 H30 1.091012
C11 H31 1.091290
C11 H29 1.090552
C12 H34 1.090810
C12 H33 1.091997
C12 H32 1.091147
C13 H35 1.082759
C13 C15 1.393118
C14 C16 1.385649
C15 C16 1.389857
C15 H36 1.081716
C16 H37 1.083114
C17 H39 1.091947
C17 C19 1.520553
C17 H38 1.097562
C18 C20 1.519334
C18 H40 1.093071
C18 H41 1.098601
C19 H43 1.091549
C19 H42 1.094868
C19 C21 1.525380
C20 C22 1.524298
C20 H44 1.094381
C20 H45 1.093054
C21 H47 1.093256
C21 C24 1.521923
C21 H46 1.092977
C22 H48 1.094389
C22 H49 1.094296
C22 C25 1.520743
C24 H50 1.091439
C24 H51 1.091165
C24 H52 1.092430
C25 H54 1.091867
C25 H53 1.091024
C25 H55 1.091896
C26 H58 1.086326
C26 H57 1.089653
C26 H56 1.090785

Solvation input

CPCM Dielectric -0.02735710Eh

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 -1514.92559948 Eh
Nuclear Repulsion 2681.83448052 Eh
Electronic Energy -4196.76008000 Eh
One Electron Energy -7402.94710496 Eh
Two Electron Energy 3206.18702496 Eh
Potential Energy -3024.02538543 Eh
Kinetic Energy 1509.09978595 Eh
Virial Ratio 2.00386046
Dispersion correction -0.030206541 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.80227 21.80995 0.00768
y 17.21402 -17.18033 0.03369
z -5.71833 5.46075 -0.25758
μ [Debye] 0.66058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92559948 Eh
Final Single Point Energy -1514.95580602
CPCM Dielectric -0.0273571 Eh
Nuclear Repulsion 2681.83448052 Eh
Dispersion correction -0.030206541 Eh

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