octhilinone_CONF588_gas

Title:	octhilinone_CONF588_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380304
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_CONF588_gas
S	-3.309324	-0.316299	0.810208
O	-1.948483	1.457515	-2.217651
N	-2.328919	-0.058324	-0.544948
C	2.436068	-1.190562	0.633210
C	1.217884	-1.446369	-0.250215
C	3.080128	0.175428	0.425399
C	0.034178	-0.532267	0.041326
C	4.292598	0.431270	1.318510
C	-1.181388	-0.902227	-0.797474
C	5.444133	-0.559961	1.161141
C	5.994052	-0.644189	-0.256087
C	-2.593257	1.099138	-1.255768
C	-3.744893	1.752035	-0.631963
C	-4.195761	1.111813	0.454568
H	3.171957	-1.975216	0.436318
H	2.151727	-1.304052	1.685424
H	0.904702	-2.487796	-0.123097
H	1.505189	-1.344769	-1.302213
H	2.346748	0.963542	0.616330
H	3.360231	0.285362	-0.627138
H	0.291294	0.508832	-0.164593
H	-0.221167	-0.589149	1.104737
H	3.969638	0.434616	2.364366
H	4.665979	1.440146	1.117420
H	-1.466929	-1.944054	-0.628760
H	-0.952877	-0.804355	-1.859272
H	6.247604	-0.266004	1.841406
H	5.131427	-1.554419	1.491249
H	6.865896	-1.296935	-0.303496
H	5.257215	-1.038800	-0.957158
H	6.298620	0.338352	-0.621426
H	-4.159538	2.666312	-1.026228
H	-5.024116	1.391159	1.087783

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	1.692393
S1	C14	1.718067
O2	C12	1.212183
N3	C12	1.383784
N3	C9	1.446641
C4	H16	1.095849
C4	H15	1.093609
C4	C6	1.524443
C4	C5	1.526384
C5	H18	1.095247
C5	H17	1.094903
C5	C7	1.523725
C6	H19	1.093355
C6	H20	1.094704
C6	C8	1.527477
C7	H22	1.095116
C7	C9	1.522517
C7	H21	1.091970
C8	H24	1.094386
C8	H23	1.094591
C8	C10	1.527526
C9	H26	1.090510
C9	H25	1.093344
C10	H27	1.093040
C10	H28	1.093482
C10	C11	1.522511
C11	H29	1.090155
C11	H30	1.090939
C11	H31	1.091614
C12	C13	1.463445
C13	C14	1.339297
C13	H32	1.078554
C14	H33	1.079429

Total SCF energy

	Value	Units
Total Energy	-958.84421059	Eh
Nuclear Repulsion	979.73398954	Eh
Electronic Energy	-1938.57820013	Eh
One Electron Energy	-3253.72462021	Eh
Two Electron Energy	1315.14642008	Eh
Potential Energy	-1914.38105548	Eh
Kinetic Energy	955.53684489	Eh
Virial Ratio	2.00346126
Dispersion correction	-0.012440843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.87869	-38.23464	-0.35595
y	-5.91079	5.35247	-0.55833
z	4.05517	-2.85057	1.20460
μ [Debye]			3.49393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84421059	Eh
Final Single Point Energy	-958.85665143
Nuclear Repulsion	979.73398954	Eh
Dispersion correction	-0.012440843	Eh

Report data

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