octhilinone_CONF321_gas

Title:	octhilinone_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380372
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_CONF321_gas
S	-0.608598	1.420412	-0.751891
O	-3.617545	-0.748296	-0.129134
N	-1.569505	0.029667	-0.781666
C	1.839816	-1.507355	-0.264669
C	0.563305	-1.776557	0.526843
C	3.100151	-1.449349	0.595580
C	-0.618239	-2.223322	-0.327349
C	3.113098	-0.364396	1.670872
C	-1.098103	-1.213467	-1.362286
C	2.930502	1.061753	1.157436
C	3.959482	1.479534	0.115466
C	-2.812781	0.156606	-0.190879
C	-2.935230	1.527660	0.305044
C	-1.850177	2.277264	0.070136
H	1.743330	-0.579457	-0.838564
H	1.971242	-2.300047	-1.009136
H	0.286015	-0.895699	1.113329
H	0.762149	-2.565126	1.259400
H	3.968734	-1.326494	-0.057384
H	3.235003	-2.420367	1.082397
H	-1.462389	-2.483874	0.313558
H	-0.349773	-3.137904	-0.865962
H	4.064542	-0.427613	2.208426
H	2.340401	-0.574076	2.415963
H	-1.925837	-1.638672	-1.931497
H	-0.312058	-0.977558	-2.082221
H	1.923860	1.184836	0.748135
H	2.985437	1.743729	2.010163
H	3.856723	2.534169	-0.141545
H	4.977467	1.328788	0.480422
H	3.857664	0.910850	-0.810110
H	-3.827300	1.871267	0.804627
H	-1.692102	3.311879	0.334272

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	C14	1.717976
S1	N3	1.690680
O2	C12	1.212561
N3	C12	1.382345
N3	C9	1.450766
C4	C6	1.527035
C4	H16	1.095383
C4	H15	1.095290
C4	C5	1.525923
C5	H18	1.094541
C5	C7	1.524890
C5	H17	1.093968
C6	C8	1.527594
C6	H20	1.094556
C6	H19	1.093568
C7	H21	1.091439
C7	H22	1.094823
C7	C9	1.523539
C8	C10	1.526715
C8	H24	1.093703
C8	H23	1.094626
C9	H25	1.090846
C9	H26	1.091708
C10	H28	1.093276
C10	H27	1.093620
C10	C11	1.522840
C11	H30	1.091884
C11	H31	1.091082
C11	H29	1.090353
C12	C13	1.463121
C13	C14	1.339563
C13	H32	1.078628
C14	H33	1.079437

Total SCF energy

	Value	Units
Total Energy	-958.84278224	Eh
Nuclear Repulsion	1052.57604868	Eh
Electronic Energy	-2011.41883092	Eh
One Electron Energy	-3399.29988691	Eh
Two Electron Energy	1387.88105599	Eh
Potential Energy	-1914.37731672	Eh
Kinetic Energy	955.53453448	Eh
Virial Ratio	2.00346220
Dispersion correction	-0.015242454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.59167	-23.46645	1.12521
y	-6.35299	7.12344	0.77046
z	5.11159	-5.19035	-0.07876
μ [Debye]			3.47206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84278224	Eh
Final Single Point Energy	-958.85802469
Nuclear Repulsion	1052.57604868	Eh
Dispersion correction	-0.015242454	Eh

Report data

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