GENERAL INFO

Title: Carbosulfan_CONF733_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386417
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 1.658421
S1 N6 1.723101
O2 C10 1.340298
O2 C7 1.463112
O3 C23 1.346181
O3 C14 1.375835
O4 C23 1.208398
N5 C18 1.461922
N5 C17 1.461983
N6 C26 1.458050
N6 C23 1.358421
C7 C8 1.547323
C7 C11 1.518752
C7 C12 1.513067
C8 C9 1.498174
C8 H28 1.093947
C8 H27 1.091188
C9 C13 1.382199
C9 C10 1.385252
C10 C14 1.383491
C11 H29 1.091230
C11 H30 1.090826
C11 H31 1.092167
C12 H32 1.091338
C12 H34 1.090634
C12 H33 1.091395
C13 H35 1.082767
C13 C15 1.393086
C14 C16 1.385978
C15 H36 1.081711
C15 C16 1.389650
C16 H37 1.082858
C17 H38 1.087987
C17 C19 1.521921
C17 H39 1.098322
C18 H40 1.092292
C18 C20 1.518945
C18 H41 1.097927
C19 C21 1.526661
C19 H43 1.093427
C19 H42 1.094449
C20 C22 1.523158
C20 H45 1.094794
C20 H44 1.094075
C21 H47 1.092906
C21 H46 1.094743
C21 C24 1.522809
C22 H49 1.092710
C22 C25 1.521030
C22 H48 1.094983
C24 H50 1.091043
C24 H52 1.092642
C24 H51 1.091136
C25 H54 1.092114
C25 H53 1.091173
C25 H55 1.092093
C26 H58 1.090198
C26 H57 1.090820
C26 H56 1.086353

Solvation input

CPCM Dielectric -0.02623165Eh

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 -1514.92589274 Eh
Nuclear Repulsion 2765.71148858 Eh
Electronic Energy -4280.63738132 Eh
One Electron Energy -7570.54371674 Eh
Two Electron Energy 3289.90633541 Eh
Potential Energy -3024.02216933 Eh
Kinetic Energy 1509.09627659 Eh
Virial Ratio 2.00386298
Dispersion correction -0.032855928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.23330 21.60764 -0.62566
y -2.33446 1.08045 -1.25401
z -24.76793 23.42442 -1.34350
μ [Debye] 4.93461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92589274 Eh
Final Single Point Energy -1514.95874867
CPCM Dielectric -0.02623165 Eh
Nuclear Repulsion 2765.71148858 Eh
Dispersion correction -0.032855928 Eh

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