pyridate_CONF82_gas

Title:	pyridate_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375836
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_CONF82_gas
Cl	-6.312230	-0.924499	0.323880
S	0.855489	-3.052293	0.070241
O	-1.469765	-2.166177	-0.336024
O	-0.427359	-1.125492	1.368385
N	-3.189804	0.991443	-0.755073
N	-4.412100	0.669338	-0.414025
C	4.588668	0.614499	1.110849
C	3.729532	1.847237	1.374102
C	3.942057	-0.692308	1.567263
C	4.267082	3.127089	0.741407
C	2.800961	-1.146895	0.662825
C	5.642716	3.554665	1.239204
C	2.165746	-2.433358	1.164677
C	6.084907	4.890635	0.659405
C	-0.422104	-1.940591	0.502680
C	-2.455956	-1.222894	-0.363626
C	-2.211283	0.100347	-0.766409
C	-0.884033	0.588875	-1.187553
C	-0.077800	-0.143269	-2.056429
C	-0.435988	1.823495	-0.722403
C	-3.729248	-1.580001	-0.016648
C	1.162031	0.345346	-2.438876
C	0.804925	2.305204	-1.102276
C	1.610095	1.564890	-1.957053
C	-4.681369	-0.567853	-0.080032
H	5.550554	0.725937	1.617398
H	4.818319	0.548111	0.041087
H	3.630027	1.989129	2.455697
H	2.716447	1.677973	1.000094
H	3.577812	-0.578175	2.593902
H	4.703148	-1.477929	1.602038
H	3.556115	3.938085	0.930170
H	4.299966	3.006064	-0.347879
H	2.038825	-0.369631	0.591452
H	3.178344	-1.301296	-0.351284
H	5.628038	3.615699	2.331940
H	6.384788	2.791674	0.990038
H	2.895786	-3.244555	1.202793
H	1.755390	-2.319739	2.168241
H	6.127827	4.854228	-0.430387
H	7.074378	5.175541	1.016761
H	5.393986	5.689825	0.931990
H	-0.418248	-1.086792	-2.461913
H	-1.064796	2.399644	-0.057647
H	-3.976196	-2.583035	0.301650
H	1.776373	-0.231341	-3.117286
H	1.147627	3.261317	-0.728970
H	2.581681	1.942183	-2.248410

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	1.717571
S2	C13	1.815942
S2	C15	1.747893
O3	C16	1.364961
O3	C15	1.360848
O4	C15	1.189058
N5	C17	1.323512
N5	N6	1.309226
N6	C25	1.309465
C7	H27	1.096147
C7	C9	1.527797
C7	H26	1.092811
C7	C8	1.525470
C8	H29	1.093103
C8	H28	1.095391
C8	C10	1.525544
C9	H31	1.094381
C9	H30	1.095303
C9	C11	1.525371
C10	H33	1.096482
C10	H32	1.094906
C10	C12	1.524136
C11	C13	1.519980
C11	H35	1.093012
C11	H34	1.090910
C12	H37	1.093119
C12	H36	1.094538
C12	C14	1.522010
C13	H38	1.091994
C13	H39	1.090157
C14	H42	1.091045
C14	H40	1.091244
C14	H41	1.089921
C16	C21	1.367184
C16	C17	1.404659
C17	C18	1.475674
C18	C19	1.393195
C18	C20	1.393340
C19	C22	1.386431
C19	H43	1.081923
C20	H44	1.081318
C20	C23	1.384273
C21	H45	1.080914
C21	C25	1.391041
C22	H46	1.081769
C22	C24	1.385714
C23	C24	1.388167
C23	H47	1.082106
C24	H48	1.082228

Total SCF energy

	Value	Units
Total Energy	-1856.30862910	Eh
Nuclear Repulsion	2484.58342964	Eh
Electronic Energy	-4340.89205875	Eh
One Electron Energy	-7480.91695547	Eh
Two Electron Energy	3140.02489673	Eh
Potential Energy	-3706.96052938	Eh
Kinetic Energy	1850.65190028	Eh
Virial Ratio	2.00305661
Dispersion correction	-0.026939041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.01317	-75.19921	1.81396
y	27.89345	-28.93039	-1.03694
z	8.77272	-8.68977	0.08295
μ [Debye]			5.31509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3086291	Eh
Final Single Point Energy	-1856.33556815
Nuclear Repulsion	2484.58342964	Eh
Dispersion correction	-0.026939041	Eh

Report data

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