octhilinone_CONF118_gas

Title:	octhilinone_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380440
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_CONF118_gas
S	-2.879409	1.042755	0.985200
O	-2.894655	-0.372488	-2.501926
N	-2.244802	0.463230	-0.472649
C	2.047705	-0.500880	0.424052
C	1.067270	-1.453735	-0.251324
C	3.501130	-0.915842	0.233600
C	-0.403812	-1.129828	-0.011457
C	4.490739	0.042979	0.881980
C	-0.828017	0.204577	-0.613236
C	5.945158	-0.365724	0.686183
C	6.925288	0.608689	1.322945
C	-3.181773	0.106209	-1.426204
C	-4.506631	0.413964	-0.886546
C	-4.474118	0.897407	0.361694
H	1.821567	-0.445638	1.494720
H	1.919257	0.514846	0.036449
H	1.259587	-2.469695	0.105068
H	1.262072	-1.475176	-1.328693
H	3.718032	-0.990998	-0.837380
H	3.648080	-1.922337	0.639964
H	-0.614176	-1.133198	1.062957
H	-1.022889	-1.913885	-0.453063
H	4.276520	0.118276	1.953644
H	4.340236	1.049192	0.475683
H	-0.616620	0.218101	-1.683393
H	-0.278766	1.037452	-0.169233
H	6.099783	-1.365971	1.101800
H	6.156357	-0.450099	-0.384077
H	6.819412	1.609010	0.899927
H	6.760734	0.689983	2.398587
H	7.958531	0.295902	1.171542
H	-5.403910	0.245633	-1.460546
H	-5.310610	1.194180	0.975988

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	1.718424
S1	N3	1.692306
O2	C12	1.211926
N3	C12	1.383707
N3	C9	1.447047
C4	C6	1.523453
C4	H15	1.095682
C4	H16	1.094730
C4	C5	1.524899
C5	H18	1.095049
C5	C7	1.525298
C5	H17	1.093698
C6	C8	1.522846
C6	H20	1.095335
C6	H19	1.095305
C7	H21	1.094820
C7	H22	1.092253
C7	C9	1.524049
C8	H24	1.095533
C8	H23	1.095456
C8	C10	1.523387
C9	H25	1.090921
C9	H26	1.092015
C10	H27	1.094139
C10	H28	1.094157
C10	C11	1.521710
C11	H31	1.090115
C11	H30	1.091189
C11	H29	1.091236
C12	C13	1.463281
C13	H32	1.078388
C13	C14	1.338984
C14	H33	1.079421

Total SCF energy

	Value	Units
Total Energy	-958.84641686	Eh
Nuclear Repulsion	962.27764923	Eh
Electronic Energy	-1921.12406609	Eh
One Electron Energy	-3218.73362296	Eh
Two Electron Energy	1297.60955687	Eh
Potential Energy	-1914.38652336	Eh
Kinetic Energy	955.54010650	Eh
Virial Ratio	2.00346015
Dispersion correction	-0.011666267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.16082	-40.08817	0.07265
y	-5.20662	5.58264	0.37602
z	5.58987	-4.27850	1.31136
μ [Debye]			3.47246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84641686	Eh
Final Single Point Energy	-958.85808313
Nuclear Repulsion	962.27764923	Eh
Dispersion correction	-0.011666267	Eh

Report data

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