Pyridaben_CONF191_gas

Title:	Pyridaben_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346137
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_CONF191_gas
Cl	-1.689423	-1.228707	2.739750
S	0.221271	-0.220088	0.494427
O	-4.514069	-0.896825	2.087062
N	-4.236367	0.095036	0.037525
N	-3.448245	0.530059	-0.922533
C	6.685115	0.233721	-0.845873
C	-5.708147	0.247559	-0.206579
C	5.162170	0.261789	-0.913266
C	7.250055	1.417752	-1.641638
C	7.128344	0.342033	0.619369
C	7.267980	-1.053395	-1.429075
C	-6.321535	1.135295	0.878731
C	-6.369041	-1.132198	-0.240142
C	-5.928934	0.922134	-1.558683
C	4.406701	-0.786088	-1.428649
C	4.466602	1.377480	-0.443734
C	2.342994	0.398021	-1.024931
C	3.021338	-0.721966	-1.480439
C	3.086798	1.446192	-0.493829
C	-3.773507	-0.485491	1.219951
C	0.846744	0.466718	-1.075784
C	-1.509434	-0.101920	0.320127
C	-2.325542	-0.549079	1.310197
C	-2.167137	0.448652	-0.818323
H	8.341263	1.413752	-1.607598
H	6.946889	1.368767	-2.688361
H	6.915669	2.377109	-1.245915
H	8.217602	0.324247	0.691664
H	6.784541	1.266370	1.084470
H	6.739597	-0.488398	1.209988
H	8.356549	-1.027969	-1.364549
H	6.933317	-1.938879	-0.886356
H	7.009456	-1.180687	-2.481652
H	-6.270629	0.687255	1.866236
H	-7.371890	1.308581	0.641905
H	-5.826933	2.107160	0.908149
H	-7.421289	-1.016281	-0.502735
H	-6.316848	-1.644038	0.715947
H	-5.907991	-1.763258	-1.001348
H	-5.533052	0.338990	-2.388133
H	-5.491595	1.917760	-1.606126
H	-7.004864	1.022134	-1.703435
H	4.890483	-1.677145	-1.803163
H	5.009620	2.217578	-0.029212
H	2.465537	-1.558470	-1.887268
H	2.581465	2.328147	-0.118519
H	0.512658	1.498888	-1.187417
H	0.462553	-0.117761	-1.912558
H	-1.617898	0.834528	-1.664268

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	1.705920
S2	C22	1.743469
S2	C21	1.824413
O3	C20	1.212233
N4	C7	1.499662
N4	C20	1.396203
N4	N5	1.316090
N5	C24	1.287915
C6	C10	1.534639
C6	C8	1.524694
C6	C11	1.528569
C6	C9	1.534382
C7	C12	1.530431
C7	C14	1.527083
C7	C13	1.530241
C8	C15	1.390827
C8	C16	1.396081
C9	H26	1.090843
C9	H25	1.091746
C9	H27	1.090310
C10	H29	1.090375
C10	H30	1.090674
C10	H28	1.091799
C11	H31	1.090776
C11	H33	1.091309
C11	H32	1.091158
C12	H34	1.085586
C12	H35	1.090578
C12	H36	1.090880
C13	H37	1.090696
C13	H39	1.090980
C13	H38	1.085730
C14	H40	1.088470
C14	H42	1.090219
C14	H41	1.088479
C15	H43	1.080874
C15	C18	1.387813
C16	H44	1.082803
C16	C19	1.382422
C17	C19	1.390675
C17	C21	1.498689
C17	C18	1.386365
C18	H45	1.083588
C19	H46	1.083542
C20	C23	1.452167
C21	H47	1.090619
C21	H48	1.090600
C22	C23	1.358758
C22	C24	1.425402
C24	H49	1.079901

Total SCF energy

	Value	Units
Total Energy	-1782.29040929	Eh
Nuclear Repulsion	2276.93882957	Eh
Electronic Energy	-4059.22923885	Eh
One Electron Energy	-6964.65834067	Eh
Two Electron Energy	2905.42910182	Eh
Potential Energy	-3559.05167869	Eh
Kinetic Energy	1776.76126941	Eh
Virial Ratio	2.00311192
Dispersion correction	-0.023089798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99647	-22.87396	1.12251
y	9.77879	-9.05630	0.72249
z	-21.67990	20.10923	-1.57067
μ [Debye]			5.23945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29040929	Eh
Final Single Point Energy	-1782.31349908
Nuclear Repulsion	2276.93882957	Eh
Dispersion correction	-0.023089798	Eh

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