Pyridaben_CONF69_gas

Title:	Pyridaben_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346117
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_CONF69_gas
Cl	-0.806951	-2.366956	2.132773
S	-0.433267	-3.308542	-1.014947
O	-1.906826	0.304328	2.301590
N	-2.319379	0.618125	0.067898
N	-2.211318	0.217416	-1.186368
C	3.205132	2.372794	-0.553546
C	-2.949732	1.963988	0.261967
C	2.719794	0.927579	-0.546505
C	4.633222	2.427765	0.004628
C	3.212374	2.975301	-1.958223
C	2.279675	3.224754	0.324477
C	-1.907109	2.934203	0.819978
C	-4.161577	1.846314	1.189715
C	-3.434940	2.493481	-1.086002
C	2.382142	0.231896	-1.705685
C	2.597954	0.243228	0.661029
C	1.806665	-1.746748	-0.447801
C	1.933919	-1.078868	-1.658799
C	2.145607	-1.063985	0.713444
C	-1.849081	-0.101735	1.161231
C	1.283244	-3.146443	-0.378615
C	-1.151524	-1.800134	-0.475015
C	-1.285524	-1.404516	0.811737
C	-1.656212	-0.908898	-1.463207
H	5.001804	3.455527	0.014897
H	4.686534	2.050598	1.026272
H	5.315842	1.831749	-0.602689
H	2.217330	2.979519	-2.406658
H	3.552090	4.010981	-1.913793
H	3.887059	2.443574	-2.631190
H	2.606920	4.266352	0.326520
H	1.253439	3.197153	-0.044337
H	2.263297	2.885897	1.360440
H	-1.048941	3.000912	0.149499
H	-1.555964	2.647749	1.807370
H	-2.346005	3.929884	0.894052
H	-3.893327	1.560868	2.201878
H	-4.878896	1.122328	0.800558
H	-4.663897	2.813276	1.235102
H	-3.902698	3.462247	-0.908799
H	-4.177896	1.843251	-1.545193
H	-2.625982	2.637065	-1.799143
H	2.458579	0.711046	-2.671786
H	2.849524	0.735850	1.591986
H	1.661283	-1.582052	-2.579341
H	2.048332	-1.553752	1.674078
H	1.851507	-3.820969	-1.022110
H	1.333383	-3.536500	0.636306
H	-1.583203	-1.163326	-2.511734

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	1.703073
S2	C21	1.837826
S2	C22	1.755766
O3	C20	1.211875
N4	N5	1.321147
N4	C20	1.390955
N4	C7	1.498784
N5	C24	1.285833
C6	C9	1.534282
C6	C10	1.528458
C6	C11	1.534024
C6	C8	1.524549
C7	C13	1.530729
C7	C12	1.529626
C7	C14	1.527354
C8	C15	1.393442
C8	C16	1.393312
C9	H27	1.090889
C9	H25	1.091903
C9	H26	1.090346
C10	H29	1.090878
C10	H30	1.091246
C10	H28	1.091432
C11	H31	1.091797
C11	H33	1.090097
C11	H32	1.090846
C12	H36	1.090641
C12	H35	1.086417
C12	H34	1.091075
C13	H39	1.090597
C13	H38	1.090938
C13	H37	1.085316
C14	H41	1.088871
C14	H42	1.087934
C14	H40	1.090278
C15	H43	1.081101
C15	C18	1.386075
C16	C19	1.384258
C16	H44	1.082887
C17	C21	1.495962
C17	C19	1.389078
C17	C18	1.388803
C18	H45	1.083938
C19	H46	1.082660
C20	C23	1.461842
C21	H48	1.088450
C21	H47	1.091785
C22	C24	1.423213
C22	C23	1.352849
C24	H49	1.081422

Total SCF energy

	Value	Units
Total Energy	-1782.28661443	Eh
Nuclear Repulsion	2525.99786092	Eh
Electronic Energy	-4308.28447536	Eh
One Electron Energy	-7463.12442522	Eh
Two Electron Energy	3154.83994986	Eh
Potential Energy	-3559.07583249	Eh
Kinetic Energy	1776.78921805	Eh
Virial Ratio	2.00309401
Dispersion correction	-0.028930399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97343	-12.41528	0.55815
y	41.24972	-40.77471	0.47502
z	-9.61705	8.71667	-0.90038
μ [Debye]			2.95096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28661443	Eh
Final Single Point Energy	-1782.31554483
Nuclear Repulsion	2525.99786092	Eh
Dispersion correction	-0.028930399	Eh

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