pyridate_CONF20_gas

Title:	pyridate_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375920
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_CONF20_gas
Cl	-6.397641	-1.288416	-0.134708
S	0.912776	-2.887059	-0.006500
O	-1.427604	-2.070010	-0.480235
O	-0.634079	-1.342794	1.498005
N	-3.350699	0.995818	-0.408514
N	-4.570151	0.536095	-0.285478
C	4.046470	0.952371	1.916441
C	4.794866	1.246544	0.622411
C	3.612953	-0.502359	2.076896
C	5.239475	2.698775	0.511640
C	2.607215	-0.943539	1.019524
C	5.958958	3.011841	-0.794125
C	2.084885	-2.347587	1.272968
C	6.408270	4.462123	-0.892578
C	-0.484377	-1.963074	0.494631
C	-2.480549	-1.203689	-0.417878
C	-2.306606	0.187346	-0.500528
C	-0.990899	0.835241	-0.667064
C	-0.067743	0.380197	-1.606144
C	-0.679308	1.950063	0.107818
C	-3.748644	-1.702197	-0.301420
C	1.146080	1.031210	-1.764888
C	0.538713	2.589887	-0.045299
C	1.454432	2.133547	-0.983282
C	-4.769003	-0.758021	-0.256823
H	3.162398	1.596021	1.977062
H	4.680045	1.228788	2.764637
H	4.162876	1.003438	-0.237289
H	5.669559	0.590707	0.548709
H	3.169025	-0.629770	3.068832
H	4.493278	-1.153811	2.050318
H	5.893136	2.946348	1.355018
H	4.366528	3.354305	0.611109
H	1.773181	-0.238484	1.001632
H	3.058211	-0.910840	0.025848
H	6.825194	2.351504	-0.897174
H	5.301105	2.774266	-1.636371
H	2.891019	-3.083233	1.237665
H	1.604743	-2.437323	2.247672
H	5.560548	5.145585	-0.822387
H	6.914314	4.662293	-1.837047
H	7.100340	4.717038	-0.088454
H	-0.299361	-0.465027	-2.240772
H	-1.397037	2.309618	0.832347
H	-3.942291	-2.763407	-0.233562
H	1.850113	0.675283	-2.505213
H	0.772542	3.451323	0.566111
H	2.403835	2.639207	-1.105534

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	1.717176
S2	C13	1.817115
S2	C15	1.748404
O3	C16	1.364952
O3	C15	1.360690
O4	C15	1.189083
N5	C17	1.323716
N5	N6	1.309025
N6	C25	1.309618
C7	H26	1.095237
C7	H27	1.094194
C7	C9	1.526408
C7	C8	1.523531
C8	H28	1.094347
C8	H29	1.095738
C8	C10	1.522801
C9	H30	1.094186
C9	H31	1.095476
C9	C11	1.524528
C10	H32	1.095377
C10	H33	1.096198
C10	C12	1.523381
C11	C13	1.519346
C11	H35	1.091723
C11	H34	1.092262
C12	C14	1.521477
C12	H37	1.094802
C12	H36	1.094088
C13	H38	1.091913
C13	H39	1.090246
C14	H40	1.091183
C14	H41	1.090032
C14	H42	1.091127
C16	C17	1.404303
C16	C21	1.367530
C17	C18	1.476004
C18	C19	1.393253
C18	C20	1.392968
C19	C22	1.386501
C19	H43	1.082037
C20	C23	1.384339
C20	H44	1.081368
C21	C25	1.390895
C21	H45	1.080866
C22	C24	1.386050
C22	H46	1.081863
C23	H47	1.081929
C23	C24	1.388020
C24	H48	1.082591

Total SCF energy

	Value	Units
Total Energy	-1856.30984719	Eh
Nuclear Repulsion	2481.09147395	Eh
Electronic Energy	-4337.40132114	Eh
One Electron Energy	-7473.83608598	Eh
Two Electron Energy	3136.43476485	Eh
Potential Energy	-3706.96561143	Eh
Kinetic Energy	1850.65576424	Eh
Virial Ratio	2.00305518
Dispersion correction	-0.027018812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.59910	-77.70372	1.89538
y	27.74120	-28.61785	-0.87665
z	6.15119	-6.15485	-0.00366
μ [Debye]			5.30803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30984719	Eh
Final Single Point Energy	-1856.336866
Nuclear Repulsion	2481.09147395	Eh
Dispersion correction	-0.027018812	Eh

Report data

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