Pyridaben_CONF79_gas

Title:	Pyridaben_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346112
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF79_gas
Cl	-1.898390	-1.696918	-2.548172
S	-0.220283	-3.374984	-0.410354
O	-3.018199	0.731702	-1.419501
N	-2.138207	0.530834	0.687451
N	-1.491170	-0.175958	1.596590
C	3.462224	2.286780	-0.024701
C	-2.658678	1.857396	1.148576
C	2.960603	0.855764	0.125403
C	4.632357	2.319278	-1.016330
C	2.316857	3.163195	-0.549063
C	3.946391	2.872901	1.301437
C	-2.089924	2.968672	0.262165
C	-2.195491	2.109632	2.581613
C	-4.188122	1.844348	1.123279
C	2.518874	0.150897	-0.997737
C	2.891666	0.202285	1.348771
C	1.946971	-1.775311	0.330782
C	2.022606	-1.134255	-0.903046
C	2.390415	-1.089197	1.449683
C	-2.367943	0.099681	-0.615131
C	1.369209	-3.152741	0.470527
C	-1.018547	-1.867472	-0.017350
C	-1.728293	-1.172070	-0.936387
C	-0.967661	-1.308921	1.291773
H	5.458349	1.697217	-0.669240
H	4.345898	1.964152	-2.006438
H	5.005876	3.338509	-1.132232
H	2.648242	4.196385	-0.671033
H	1.945395	2.821382	-1.515727
H	1.474273	3.161784	0.144628
H	4.302668	3.892109	1.146756
H	3.149912	2.919450	2.045807
H	4.774246	2.300782	1.723456
H	-2.377699	3.934839	0.678079
H	-2.454290	2.921527	-0.759166
H	-0.999308	2.928377	0.245361
H	-2.573020	3.087137	2.882648
H	-1.110036	2.127905	2.669687
H	-2.577642	1.371998	3.284249
H	-4.585999	1.717746	0.120519
H	-4.562528	2.789966	1.516916
H	-4.576480	1.046191	1.757615
H	2.546402	0.618861	-1.974013
H	3.216885	0.695409	2.254062
H	1.659869	-1.633795	-1.793449
H	2.335944	-1.558489	2.425464
H	2.013861	-3.906609	0.012576
H	1.264876	-3.426810	1.520881
H	-0.471452	-1.827018	2.100007

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	C23	1.703599
S2	C21	1.830800
S2	C22	1.750506
O3	C20	1.212145
N4	N5	1.320888
N4	C20	1.391183
N4	C7	1.497763
N5	C24	1.284749
C6	C11	1.528593
C6	C9	1.534143
C6	C10	1.534576
C6	C8	1.523798
C7	C14	1.529709
C7	C13	1.527010
C7	C12	1.531058
C8	C16	1.388674
C8	C15	1.397643
C9	H26	1.090178
C9	H27	1.091687
C9	H25	1.090731
C10	H28	1.091867
C10	H29	1.090532
C10	H30	1.091401
C11	H31	1.090708
C11	H33	1.091221
C11	H32	1.091161
C12	H34	1.090540
C12	H36	1.091489
C12	H35	1.085404
C13	H39	1.088044
C13	H37	1.090260
C13	H38	1.089176
C14	H41	1.090561
C14	H40	1.086214
C14	H42	1.090990
C15	H43	1.082988
C15	C18	1.380892
C16	C19	1.389015
C16	H44	1.080967
C17	C21	1.500217
C17	C19	1.385400
C17	C18	1.392482
C18	H45	1.083483
C19	H46	1.084136
C20	C23	1.459352
C21	H47	1.092526
C21	H48	1.090524
C22	C23	1.353496
C22	C24	1.424209
C24	H49	1.080690

Total SCF energy

	Value	Units
Total Energy	-1782.28608384	Eh
Nuclear Repulsion	2504.13391478	Eh
Electronic Energy	-4286.41999862	Eh
One Electron Energy	-7419.28387177	Eh
Two Electron Energy	3132.86387316	Eh
Potential Energy	-3559.07667923	Eh
Kinetic Energy	1776.79059539	Eh
Virial Ratio	2.00309293
Dispersion correction	-0.028090120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77789	-19.52031	1.25759
y	37.47074	-37.31391	0.15683
z	18.53336	-17.30520	1.22816
μ [Debye]			4.48575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28608384	Eh
Final Single Point Energy	-1782.31417396
Nuclear Repulsion	2504.13391478	Eh
Dispersion correction	-0.028090120	Eh

Report data

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