pyridate_CONF55_gas

Title:	pyridate_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375854
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_CONF55_gas
Cl	-5.365439	-1.049824	-1.593532
S	0.975654	-2.503365	1.876996
O	-1.161429	-1.409491	1.164731
O	0.389256	-1.382612	-0.468236
N	-2.666903	1.424784	-0.515013
N	-3.716318	0.873407	-1.065106
C	3.758134	-0.256671	-0.470399
C	3.683082	1.210446	-0.871790
C	3.546401	-0.455308	1.026189
C	3.968488	1.473013	-2.347922
C	3.673144	-1.902584	1.485455
C	3.004277	0.805284	-3.326417
C	2.553367	-2.829748	1.031442
C	1.548906	1.204830	-3.122845
C	0.064218	-1.671198	0.638898
C	-2.013542	-0.643676	0.418715
C	-1.816071	0.732701	0.230564
C	-0.688271	1.495918	0.797365
C	-0.141126	2.538785	0.050255
C	-0.187719	1.245474	2.074564
C	-3.113759	-1.235421	-0.138395
C	0.896497	3.298634	0.560639
C	0.850149	2.011692	2.582399
C	1.398374	3.036240	1.827540
C	-3.949049	-0.401261	-0.872075
H	4.735166	-0.663789	-0.756384
H	3.011935	-0.825154	-1.030307
H	4.399355	1.780908	-0.271179
H	2.698349	1.602183	-0.604687
H	2.573038	-0.050072	1.320894
H	4.286234	0.139893	1.569643
H	4.989376	1.151453	-2.578222
H	3.949301	2.553990	-2.520516
H	4.613470	-2.319960	1.110180
H	3.742787	-1.942312	2.575420
H	3.311530	1.063425	-4.343382
H	3.094669	-0.282336	-3.259600
H	2.382210	-2.784345	-0.043681
H	2.792813	-3.865130	1.275636
H	1.156751	0.846954	-2.170561
H	0.913585	0.792142	-3.906648
H	1.431786	2.290633	-3.143285
H	-0.534401	2.748529	-0.934792
H	-0.620128	0.476483	2.699405
H	-3.312645	-2.291569	-0.022613
H	1.317046	4.097392	-0.035677
H	1.224791	1.807556	3.576482
H	2.212094	3.628831	2.223848

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	1.716769
S2	C15	1.748172
S2	C13	1.819523
O3	C16	1.367154
O3	C15	1.359118
O4	C15	1.189402
N5	N6	1.306863
N5	C17	1.326190
N6	C25	1.310039
C7	C9	1.524488
C7	H26	1.096414
C7	H27	1.092466
C7	C8	1.522885
C8	C10	1.526225
C8	H28	1.095083
C8	H29	1.092932
C9	H30	1.094762
C9	C11	1.523679
C9	H31	1.094056
C10	H33	1.094837
C10	H32	1.094829
C10	C12	1.527422
C11	H35	1.092910
C11	H34	1.095101
C11	C13	1.523043
C12	H36	1.093279
C12	C14	1.522887
C12	H37	1.093413
C13	H39	1.090404
C13	H38	1.089608
C14	H42	1.092293
C14	H40	1.090278
C14	H41	1.090088
C16	C17	1.403143
C16	C21	1.367849
C17	C18	1.475024
C18	C20	1.394458
C18	C19	1.394673
C19	C22	1.383663
C19	H43	1.081192
C20	C23	1.386419
C20	H44	1.081088
C21	H45	1.080930
C21	C25	1.389899
C22	C24	1.387721
C22	H46	1.081882
C23	C24	1.385663
C23	H47	1.081771
C24	H48	1.081834

Total SCF energy

	Value	Units
Total Energy	-1856.30777712	Eh
Nuclear Repulsion	2586.00486800	Eh
Electronic Energy	-4442.31264512	Eh
One Electron Energy	-7684.06481097	Eh
Two Electron Energy	3241.75216585	Eh
Potential Energy	-3706.95554501	Eh
Kinetic Energy	1850.64776788	Eh
Virial Ratio	2.00305839
Dispersion correction	-0.029559573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	58.20335	-56.72061	1.48274
y	11.00312	-11.98929	-0.98616
z	-6.73129	7.74828	1.01699
μ [Debye]			5.21242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30777712	Eh
Final Single Point Energy	-1856.3373367
Nuclear Repulsion	2586.004868	Eh
Dispersion correction	-0.029559573	Eh

Report data

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