pyridate_CONF655_gas

Title:	pyridate_CONF655_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375847
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_CONF655_gas
Cl	-5.799486	-1.731576	-0.962035
S	0.826633	-1.719992	2.276271
O	-1.375857	-0.962939	1.341816
O	-0.004941	-1.787086	-0.247629
N	-3.054481	0.902580	-1.264946
N	-4.137006	0.191711	-1.441201
C	5.178557	-0.145377	1.086522
C	5.095124	0.399768	-0.336171
C	3.864722	-0.676289	1.656678
C	4.166215	1.597968	-0.485136
C	3.221955	-1.748893	0.783620
C	4.158761	2.196436	-1.888776
C	2.210058	-2.616847	1.510408
C	3.556971	1.276783	-2.943350
C	-0.214896	-1.505673	0.888493
C	-2.300557	-0.582585	0.410117
C	-2.140510	0.576871	-0.361854
C	-0.989239	1.490883	-0.248775
C	-0.480944	2.081329	-1.404670
C	-0.438889	1.832882	0.985644
C	-3.432990	-1.332306	0.248220
C	0.563363	2.985899	-1.328256
C	0.603146	2.743701	1.057735
C	1.108075	3.320716	-0.096600
C	-4.336947	-0.871150	-0.702058
H	5.561557	0.636043	1.749904
H	5.920087	-0.950192	1.111333
H	4.789768	-0.399519	-1.017415
H	6.101232	0.689043	-0.656232
H	3.155894	0.140788	1.812860
H	4.066168	-1.088339	2.651213
H	4.468470	2.368084	0.232800
H	3.142262	1.321850	-0.214849
H	2.755291	-1.304517	-0.097356
H	3.996667	-2.426310	0.407189
H	3.595621	3.133516	-1.871690
H	5.179574	2.468742	-2.175097
H	1.794600	-3.381619	0.854753
H	2.680400	-3.131951	2.350645
H	2.540632	0.983560	-2.672709
H	4.139713	0.364345	-3.071673
H	3.511450	1.767496	-3.916003
H	-0.915013	1.830539	-2.362700
H	-0.838447	1.422563	1.902557
H	-3.608875	-2.232470	0.820186
H	0.951683	3.432886	-2.233795
H	1.013498	3.008478	2.022939
H	1.923846	4.029202	-0.037301

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	1.716666
S2	C13	1.817900
S2	C15	1.748326
O3	C16	1.366676
O3	C15	1.359372
O4	C15	1.189137
N5	C17	1.325520
N5	N6	1.307005
N6	C25	1.309955
C7	C8	1.525844
C7	C9	1.527451
C7	H27	1.094628
C7	H26	1.094249
C8	H29	1.094702
C8	C10	1.523399
C8	H28	1.093707
C9	H31	1.095201
C9	H30	1.092907
C9	C11	1.525077
C10	H32	1.095385
C10	H33	1.094430
C10	C12	1.525918
C11	C13	1.518387
C11	H35	1.095798
C11	H34	1.091496
C12	H36	1.093406
C12	C14	1.523167
C12	H37	1.094618
C13	H39	1.092040
C13	H38	1.089663
C14	H42	1.090378
C14	H40	1.091866
C14	H41	1.090228
C16	C21	1.367734
C16	C17	1.402103
C17	C18	1.474323
C18	C19	1.393945
C18	C20	1.394144
C19	C22	1.383714
C19	H43	1.081265
C20	C23	1.385866
C20	H44	1.081082
C21	C25	1.390263
C21	H45	1.080914
C22	C24	1.387728
C22	H46	1.081938
C23	C24	1.385781
C23	H47	1.081718
C24	H48	1.082105

Total SCF energy

	Value	Units
Total Energy	-1856.30692945	Eh
Nuclear Repulsion	2528.60468978	Eh
Electronic Energy	-4384.91161923	Eh
One Electron Energy	-7569.04389726	Eh
Two Electron Energy	3184.13227802	Eh
Potential Energy	-3706.96571238	Eh
Kinetic Energy	1850.65878293	Eh
Virial Ratio	2.00305197
Dispersion correction	-0.027582254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	69.68721	-68.05825	1.62896
y	14.23787	-14.75562	-0.51775
z	-2.91082	4.11671	1.20590
μ [Debye]			5.31702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30692945	Eh
Final Single Point Energy	-1856.3345117
Nuclear Repulsion	2528.60468978	Eh
Dispersion correction	-0.027582254	Eh

Report data

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