pyridate_CONF219_gas

Title:	pyridate_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375914
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_CONF219_gas
Cl	-6.353626	-1.378537	-0.271611
S	0.923932	-2.814732	0.234642
O	-1.347631	-1.927746	-0.375366
O	-0.579172	-1.069337	1.562784
N	-3.414766	1.048163	-0.475569
N	-4.613813	0.531580	-0.393208
C	5.076624	0.220843	1.581823
C	4.640682	1.425256	0.755895
C	3.927699	-0.632848	2.110442
C	5.812664	2.315507	0.357620
C	2.985263	-1.129599	1.016001
C	5.431862	3.471752	-0.564416
C	2.103154	-2.267887	1.504066
C	5.079251	3.037463	-1.981223
C	-0.432433	-1.775741	0.618515
C	-2.434369	-1.101680	-0.378882
C	-2.326445	0.293315	-0.496206
C	-1.043670	1.008942	-0.626301
C	-0.044532	0.566857	-1.490356
C	-0.843636	2.175873	0.106943
C	-3.681692	-1.659853	-0.305925
C	1.139991	1.278051	-1.607766
C	0.343041	2.878340	-0.007443
C	1.338292	2.431237	-0.864326
C	-4.749369	-0.769741	-0.335100
H	5.682127	0.560906	2.427497
H	5.737462	-0.406282	0.973738
H	3.912174	2.017106	1.321336
H	4.113688	1.079454	-0.137852
H	3.351587	-0.065943	2.848036
H	4.349609	-1.487460	2.649387
H	6.584967	1.708449	-0.127959
H	6.274308	2.715073	1.265538
H	2.356552	-0.310585	0.659823
H	3.563937	-1.473240	0.152995
H	4.595066	4.024247	-0.124542
H	6.262238	4.180540	-0.611818
H	2.698709	-3.149215	1.748038
H	1.542408	-1.996627	2.398714
H	5.925976	2.543293	-2.460354
H	4.802809	3.889647	-2.602313
H	4.243614	2.336323	-2.003389
H	-0.191933	-0.316782	-2.097353
H	-1.623295	2.525798	0.769372
H	-3.824918	-2.727691	-0.219025
H	1.906049	0.932234	-2.289621
H	0.490827	3.780453	0.571074
H	2.263545	2.984939	-0.955750

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	1.717063
S2	C13	1.816877
S2	C15	1.751167
O3	C16	1.365063
O3	C15	1.359593
O4	C15	1.188353
N5	C17	1.324637
N5	N6	1.308188
N6	C25	1.309652
C7	C8	1.524078
C7	C9	1.525862
C7	H26	1.094277
C7	H27	1.095336
C8	C10	1.524701
C8	H28	1.095780
C8	H29	1.093657
C9	H31	1.094912
C9	H30	1.094226
C9	C11	1.527334
C10	C12	1.527109
C10	H33	1.094113
C10	H32	1.095791
C11	H35	1.094409
C11	H34	1.092211
C11	C13	1.520534
C12	H36	1.094974
C12	C14	1.523248
C12	H37	1.092772
C13	H39	1.090144
C13	H38	1.091305
C14	H40	1.091198
C14	H41	1.090133
C14	H42	1.091044
C16	C17	1.404074
C16	C21	1.368464
C17	C18	1.474638
C18	C19	1.392949
C18	C20	1.392619
C19	C22	1.386606
C19	H43	1.082123
C20	C23	1.383744
C20	H44	1.081262
C21	H45	1.080899
C21	C25	1.390354
C22	C24	1.386313
C22	H46	1.082294
C23	H47	1.081818
C23	C24	1.387326
C24	H48	1.082145

Total SCF energy

	Value	Units
Total Energy	-1856.30758403	Eh
Nuclear Repulsion	2477.98662208	Eh
Electronic Energy	-4334.29420611	Eh
One Electron Energy	-7467.64051907	Eh
Two Electron Energy	3133.34631296	Eh
Potential Energy	-3706.95368961	Eh
Kinetic Energy	1850.64610558	Eh
Virial Ratio	2.00305919
Dispersion correction	-0.026507389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.55082	-76.57025	1.98056
y	23.80194	-24.62500	-0.82305
z	4.18241	-4.05134	0.13107
μ [Debye]			5.46175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30758403	Eh
Final Single Point Energy	-1856.33409142
Nuclear Repulsion	2477.98662208	Eh
Dispersion correction	-0.026507389	Eh

Report data

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