octhilinone_CONF55_water

Title:	octhilinone_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379996
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF55_water
S	-2.538147	-0.159766	1.071769
O	-0.617678	0.886410	-1.996175
N	-1.844307	-0.307163	-0.467129
C	0.965539	-1.507017	0.929379
C	0.599887	-2.120728	-0.420721
C	2.347949	-0.861484	0.957684
C	-0.850747	-2.604420	-0.512760
C	2.397402	0.499530	0.272984
C	-1.817908	-1.601800	-1.127832
C	3.782227	1.132427	0.288994
C	3.802154	2.518489	-0.337094
C	-1.184222	0.811994	-0.908259
C	-1.299491	1.850210	0.102911
C	-1.984245	1.456491	1.188080
H	0.913281	-2.295286	1.686309
H	0.223976	-0.761573	1.231418
H	1.269675	-2.966934	-0.594991
H	0.801013	-1.415705	-1.232088
H	3.078272	-1.535993	0.496366
H	2.666855	-0.739632	1.997371
H	-1.207163	-2.913954	0.474892
H	-0.912117	-3.496867	-1.139509
H	1.689038	1.170039	0.772844
H	2.050378	0.420033	-0.762075
H	-2.830076	-2.009257	-1.139744
H	-1.548302	-1.408721	-2.165260
H	4.141966	1.193015	1.320950
H	4.485664	0.481157	-0.238701
H	4.801394	2.955619	-0.318889
H	3.476009	2.488150	-1.378477
H	3.135662	3.200936	0.194081
H	-0.868659	2.831033	-0.028069
H	-2.212551	2.033943	2.071837

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.694505
S1	C14	1.712490
O2	C12	1.228849
N3	C12	1.372159
N3	C9	1.453723
C4	C6	1.525966
C4	H15	1.094094
C4	H16	1.093997
C4	C5	1.527453
C5	H18	1.093538
C5	C7	1.531916
C5	H17	1.093184
C6	C8	1.524342
C6	H20	1.094303
C6	H19	1.095969
C7	H21	1.094669
C7	H22	1.092265
C7	C9	1.522813
C8	C10	1.522680
C8	H23	1.096003
C8	H24	1.094574
C9	H26	1.089139
C9	H25	1.091168
C10	H27	1.094539
C10	C11	1.521036
C10	H28	1.094275
C11	H31	1.091830
C11	H29	1.090823
C11	H30	1.091682
C12	C13	1.453838
C13	C14	1.342198
C13	H32	1.079252
C14	H33	1.080093

Solvation input


CPCM Dielectric	-0.02462958Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85355284	Eh
Nuclear Repulsion	1063.40411104	Eh
Electronic Energy	-2022.25766387	Eh
One Electron Energy	-3421.65500515	Eh
Two Electron Energy	1399.39734128	Eh
Potential Energy	-1914.36961314	Eh
Kinetic Energy	955.51606030	Eh
Virial Ratio	2.00349287
Dispersion correction	-0.015744106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82695	-23.79298	-0.96602
y	-2.31919	1.63528	-0.68391
z	0.91218	1.00769	1.91987
μ [Debye]			5.73278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85355284	Eh
Final Single Point Energy	-958.86929694
CPCM Dielectric	-0.02462958	Eh
Nuclear Repulsion	1063.40411104	Eh
Dispersion correction	-0.015744106	Eh

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