pyridate_CONF45_gas

Title:	pyridate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375866
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_CONF45_gas
Cl	-6.281358	-1.506959	-0.681960
S	0.787121	-2.305495	1.533979
O	-1.509433	-1.466098	0.944004
O	-0.306712	-2.047708	-0.872381
N	-3.264108	0.740016	-1.328850
N	-4.452592	0.193905	-1.356122
C	4.469934	0.428450	0.431794
C	5.118762	1.290428	1.508097
C	3.614171	-0.691906	1.006294
C	6.068320	2.355738	0.964480
C	2.948099	-1.534714	-0.072321
C	5.418879	3.422105	0.084738
C	2.192488	-2.739188	0.466132
C	4.387490	4.273306	0.812396
C	-0.399230	-1.927368	0.306742
C	-2.492970	-0.913207	0.176056
C	-2.286496	0.249638	-0.582136
C	-1.003481	0.975822	-0.629615
C	-0.272755	1.250412	0.524589
C	-0.529627	1.426628	-1.859225
C	-3.733107	-1.490794	0.168823
C	0.916239	1.959217	0.444557
C	0.661654	2.126736	-1.935387
C	1.387536	2.395797	-0.783834
C	-4.689779	-0.865262	-0.622865
H	5.250793	0.000304	-0.206690
H	3.848142	1.043308	-0.225162
H	5.678219	0.642438	2.189934
H	4.340902	1.755519	2.122519
H	2.848101	-0.264634	1.660507
H	4.235521	-1.333126	1.641865
H	6.862269	1.861664	0.395784
H	6.565804	2.849611	1.805115
H	2.279128	-0.916083	-0.675372
H	3.711392	-1.915844	-0.758825
H	6.203523	4.074320	-0.307011
H	4.961958	2.956285	-0.793379
H	1.823540	-3.376563	-0.336578
H	2.837120	-3.352498	1.098988
H	3.981690	5.049253	0.162679
H	4.827877	4.770029	1.678810
H	3.544599	3.682527	1.174862
H	-0.638008	0.941470	1.495103
H	-1.100287	1.222046	-2.754611
H	-3.949804	-2.385829	0.734721
H	1.471014	2.178295	1.347883
H	1.022763	2.467819	-2.896404
H	2.313269	2.953637	-0.841847

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	1.717088
S2	C15	1.748290
S2	C13	1.817538
O3	C16	1.364836
O3	C15	1.360670
O4	C15	1.188853
N5	C17	1.324303
N5	N6	1.308234
N6	C25	1.309870
C7	C9	1.522359
C7	H27	1.093740
C7	H26	1.095770
C7	C8	1.523946
C8	H29	1.094938
C8	H28	1.094434
C8	C10	1.527110
C9	H31	1.095988
C9	H30	1.094267
C9	C11	1.522297
C10	H32	1.094477
C10	H33	1.094563
C10	C12	1.527370
C11	H34	1.092656
C11	H35	1.095063
C11	C13	1.520407
C12	H37	1.094008
C12	H36	1.092940
C12	C14	1.522430
C13	H38	1.089364
C13	H39	1.091882
C14	H41	1.091489
C14	H42	1.091268
C14	H40	1.090367
C16	C17	1.403458
C16	C21	1.368064
C17	C18	1.475034
C18	C19	1.393394
C18	C20	1.392733
C19	C22	1.386548
C19	H43	1.082013
C20	C23	1.383872
C20	H44	1.081306
C21	C25	1.390425
C21	H45	1.080873
C22	C24	1.386242
C22	H46	1.082482
C23	C24	1.387578
C23	H47	1.081800
C24	H48	1.082374

Total SCF energy

	Value	Units
Total Energy	-1856.30901819	Eh
Nuclear Repulsion	2497.13547111	Eh
Electronic Energy	-4353.44448930	Eh
One Electron Energy	-7505.92473402	Eh
Two Electron Energy	3152.48024472	Eh
Potential Energy	-3706.96210356	Eh
Kinetic Energy	1850.65308537	Eh
Virial Ratio	2.00305618
Dispersion correction	-0.027684321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.72588	-74.88748	1.83840
y	25.47842	-26.05549	-0.57706
z	8.02751	-7.11737	0.91014
μ [Debye]			5.41653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30901819	Eh
Final Single Point Energy	-1856.33670252
Nuclear Repulsion	2497.13547111	Eh
Dispersion correction	-0.027684321	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License