octhilinone_CONF2_gas

Title:	octhilinone_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380404
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_CONF2_gas
S	-3.314863	-0.376728	0.624395
O	-0.790168	1.268014	-1.638400
N	-2.058667	-0.274371	-0.506495
C	1.527744	-1.042314	-0.024180
C	0.357577	-1.511463	0.832243
C	2.607879	-0.341457	0.790009
C	-0.712961	-2.282519	0.068495
C	3.755751	0.177762	-0.065447
C	-1.431644	-1.477721	-1.009972
C	4.844771	0.874318	0.740222
C	5.975436	1.405717	-0.128715
C	-1.678136	1.011018	-0.853102
C	-2.527270	1.943227	-0.111425
C	-3.414322	1.337237	0.687670
H	1.177010	-0.358753	-0.801663
H	1.965373	-1.902581	-0.543738
H	-0.096820	-0.651045	1.333836
H	0.734077	-2.154232	1.633686
H	2.998502	-1.025805	1.551422
H	2.159986	0.494814	1.337569
H	-1.447072	-2.682300	0.775263
H	-0.266700	-3.154830	-0.418683
H	3.360031	0.870282	-0.815790
H	4.196686	-0.653151	-0.627228
H	-2.184351	-2.099037	-1.502902
H	-0.738579	-1.148594	-1.783197
H	4.403230	1.698118	1.309245
H	5.248705	0.179230	1.482736
H	6.745395	1.895801	0.467695
H	6.455551	0.601678	-0.688995
H	5.607728	2.133765	-0.853586
H	-2.420946	3.011023	-0.220235
H	-4.145479	1.800269	1.332740

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	1.718014
S1	N3	1.693345
O2	C12	1.212941
N3	C12	1.384617
N3	C9	1.447307
C4	C6	1.523416
C4	H15	1.093046
C4	H16	1.096138
C4	C5	1.524091
C5	H18	1.094173
C5	C7	1.524431
C5	H17	1.094711
C6	H20	1.095344
C6	H19	1.095750
C6	C8	1.522827
C7	H21	1.094653
C7	H22	1.094266
C7	C9	1.525548
C8	H24	1.095645
C8	C10	1.523239
C8	H23	1.095077
C9	H26	1.089284
C9	H25	1.093426
C10	C11	1.521788
C10	H27	1.094254
C10	H28	1.094366
C11	H29	1.090286
C11	H31	1.091192
C11	H30	1.091285
C12	C13	1.462917
C13	H32	1.078579
C13	C14	1.338894
C14	H33	1.079400

Total SCF energy

	Value	Units
Total Energy	-958.84738039	Eh
Nuclear Repulsion	1009.17578818	Eh
Electronic Energy	-1968.02316857	Eh
One Electron Energy	-3312.83579639	Eh
Two Electron Energy	1344.81262782	Eh
Potential Energy	-1914.38283702	Eh
Kinetic Energy	955.53545663	Eh
Virial Ratio	2.00346604
Dispersion correction	-0.013113372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90306	-32.81128	-0.90822
y	-3.11667	2.59625	-0.52042
z	2.67089	-1.78256	0.88833
μ [Debye]			3.48960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84738039	Eh
Final Single Point Energy	-958.86049376
Nuclear Repulsion	1009.17578818	Eh
Dispersion correction	-0.013113372	Eh

Report data

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