pyridate_CONF242_gas

Title:	pyridate_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375903
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF242_gas
Cl	-5.881090	-1.690957	-1.483427
S	0.872179	-2.410494	1.424238
O	-1.409149	-1.542456	0.844323
O	-0.058623	-1.664325	-0.954147
N	-3.207498	0.993305	-1.009408
N	-4.281710	0.340275	-1.370881
C	3.790254	-0.107310	0.138440
C	4.284686	1.311578	0.386781
C	3.810931	-0.968178	1.396474
C	4.246191	2.176789	-0.866421
C	3.610488	-2.456637	1.133291
C	4.693172	3.619604	-0.649737
C	2.323263	-2.814912	0.402809
C	6.153760	3.762085	-0.242709
C	-0.236606	-1.814456	0.211941
C	-2.374404	-0.914500	0.108691
C	-2.258671	0.429515	-0.276012
C	-1.107535	1.284657	0.069049
C	-0.522444	1.256592	1.333849
C	-0.625145	2.182273	-0.881884
C	-3.497672	-1.608776	-0.246378
C	0.529256	2.107336	1.636920
C	0.429405	3.024938	-0.577245
C	1.008312	2.991550	0.683469
C	-4.435739	-0.904335	-0.992747
H	4.412556	-0.572527	-0.635256
H	2.775696	-0.063218	-0.270536
H	5.302933	1.268403	0.785669
H	3.672139	1.775480	1.167493
H	3.053468	-0.605420	2.097401
H	4.772737	-0.845810	1.903265
H	3.226369	2.172745	-1.262414
H	4.872121	1.720558	-1.641494
H	4.435006	-2.827367	0.516348
H	3.670224	-3.011703	2.073444
H	4.523505	4.183633	-1.570624
H	4.057479	4.088218	0.108921
H	2.234426	-2.279309	-0.540894
H	2.289620	-3.881585	0.183232
H	6.444215	4.810494	-0.172210
H	6.812661	3.287677	-0.972323
H	6.355860	3.305699	0.726617
H	-0.900829	0.598018	2.103589
H	-1.084212	2.215416	-1.860269
H	-3.637366	-2.646251	0.022867
H	0.966501	2.085158	2.626267
H	0.797591	3.715491	-1.324389
H	1.828159	3.656603	0.921293

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.717143
S2	C15	1.747664
S2	C13	1.820032
O3	C15	1.359687
O3	C16	1.366455
O4	C15	1.189108
N5	C17	1.325142
N5	N6	1.308068
N6	C25	1.309872
C7	C8	1.522951
C7	H26	1.096491
C7	H27	1.094776
C7	C9	1.524523
C8	H29	1.095413
C8	C10	1.523347
C8	H28	1.094442
C9	H31	1.094021
C9	H30	1.093911
C9	C11	1.524780
C10	C12	1.525929
C10	H32	1.094013
C10	H33	1.095752
C11	H35	1.093414
C11	C13	1.522798
C11	H34	1.094481
C12	C14	1.522922
C12	H37	1.095110
C12	H36	1.093137
C13	H39	1.089558
C13	H38	1.088732
C14	H40	1.090181
C14	H42	1.090287
C14	H41	1.091581
C16	C21	1.367415
C16	C17	1.402771
C17	C18	1.474940
C18	C19	1.393857
C18	C20	1.393803
C19	H43	1.081385
C19	C22	1.386250
C20	C23	1.383823
C20	H44	1.081239
C21	H45	1.080908
C21	C25	1.390422
C22	H46	1.081888
C22	C24	1.385784
C23	H47	1.081965
C23	C24	1.387677
C24	H48	1.082130

Total SCF energy

	Value	Units
Total Energy	-1856.30782271	Eh
Nuclear Repulsion	2500.53255345	Eh
Electronic Energy	-4356.84037616	Eh
One Electron Energy	-7512.81862288	Eh
Two Electron Energy	3155.97824672	Eh
Potential Energy	-3706.96211453	Eh
Kinetic Energy	1850.65429182	Eh
Virial Ratio	2.00305488
Dispersion correction	-0.026682571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.27216	-72.53688	1.73528
y	22.90376	-23.69645	-0.79268
z	6.81319	-5.86217	0.95102
μ [Debye]			5.41825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30782271	Eh
Final Single Point Energy	-1856.33450528
Nuclear Repulsion	2500.53255345	Eh
Dispersion correction	-0.026682571	Eh

Report data

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