pyridate_CONF19_gas

Title:	pyridate_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375927
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_CONF19_gas
Cl	-5.812925	-0.201518	1.082787
S	0.989834	-3.099043	0.254663
O	-1.234539	-1.969456	-0.059448
O	0.194432	-0.734740	1.169794
N	-2.809878	1.206366	-0.805599
N	-3.974913	1.058376	-0.229590
C	4.317553	0.088065	1.574401
C	3.549516	1.288346	1.033102
C	4.577843	-0.999388	0.532623
C	3.398178	2.403307	2.060762
C	3.321651	-1.627143	-0.068558
C	2.608232	3.606143	1.553481
C	2.541071	-2.452954	0.942660
C	3.311327	4.385182	0.449563
C	-0.044827	-1.719595	0.547318
C	-2.146880	-0.955584	-0.114746
C	-1.896174	0.247982	-0.792694
C	-0.630960	0.541843	-1.490618
C	-0.020263	-0.394224	-2.321890
C	-0.044839	1.795148	-1.329544
C	-3.364591	-1.132346	0.482956
C	1.167391	-0.084591	-2.966726
C	1.143752	2.098167	-1.970381
C	1.756411	1.157518	-2.786604
C	-4.254449	-0.069382	0.374590
H	3.783637	-0.325696	2.436612
H	5.282165	0.426966	1.965836
H	2.552524	0.983143	0.702687
H	4.063462	1.662846	0.141276
H	5.202249	-1.784401	0.971766
H	5.169455	-0.570830	-0.281644
H	4.387606	2.733367	2.396616
H	2.898522	1.998407	2.945835
H	2.677457	-0.852106	-0.487811
H	3.600710	-2.270830	-0.906313
H	1.629125	3.267195	1.200712
H	2.409776	4.280595	2.390246
H	3.107579	-3.333235	1.252436
H	2.300157	-1.890499	1.844015
H	4.280655	4.757306	0.786930
H	2.722009	5.247222	0.134802
H	3.489209	3.772345	-0.435097
H	-0.475970	-1.360803	-2.492609
H	-0.524370	2.527733	-0.694694
H	-3.613034	-2.038509	1.017300
H	1.629458	-0.817791	-3.614161
H	1.593272	3.072320	-1.830434
H	2.686122	1.395590	-3.286368

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	1.716931
S2	C15	1.749013
S2	C13	1.815794
O3	C16	1.365050
O3	C15	1.358680
O4	C15	1.189395
N5	C17	1.324206
N5	N6	1.308050
N6	C25	1.309585
C7	H27	1.094784
C7	H26	1.095296
C7	C9	1.528269
C7	C8	1.524323
C8	H28	1.093762
C8	C10	1.523852
C8	H29	1.095328
C9	H31	1.093937
C9	C11	1.527584
C9	H30	1.094977
C10	H32	1.095767
C10	C12	1.525832
C10	H33	1.094054
C11	C13	1.521128
C11	H35	1.092722
C11	H34	1.091532
C12	H37	1.092907
C12	C14	1.523115
C12	H36	1.094524
C13	H38	1.091690
C13	H39	1.089420
C14	H40	1.091737
C14	H42	1.090795
C14	H41	1.090634
C16	C21	1.367959
C16	C17	1.403937
C17	C18	1.474523
C18	C20	1.392931
C18	C19	1.392905
C19	C22	1.386437
C19	H43	1.082169
C20	C23	1.383922
C20	H44	1.081511
C21	H45	1.080916
C21	C25	1.390497
C22	C24	1.386443
C22	H46	1.081786
C23	H47	1.081955
C23	C24	1.387945
C24	H48	1.082037

Total SCF energy

	Value	Units
Total Energy	-1856.30808299	Eh
Nuclear Repulsion	2549.70046543	Eh
Electronic Energy	-4406.00854842	Eh
One Electron Energy	-7611.25625103	Eh
Two Electron Energy	3205.24770261	Eh
Potential Energy	-3706.96113720	Eh
Kinetic Energy	1850.65305421	Eh
Virial Ratio	2.00305569
Dispersion correction	-0.028462606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.43623	-62.80550	1.63073
y	19.85728	-21.06299	-1.20571
z	4.08715	-4.04257	0.04458
μ [Debye]			5.15616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30808299	Eh
Final Single Point Energy	-1856.3365456
Nuclear Repulsion	2549.70046543	Eh
Dispersion correction	-0.028462606	Eh

Report data

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