Pyridaben_CONF153_gas

Title:	Pyridaben_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346142
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_CONF153_gas
Cl	-1.715517	-2.548329	-2.130430
S	-0.254641	-3.593234	0.614602
O	-2.641276	0.178301	-1.874127
N	-2.074489	0.503121	0.323737
N	-1.536513	0.065355	1.449077
C	2.980907	2.179107	0.473159
C	-2.572685	1.916594	0.353156
C	2.581405	0.739338	0.174123
C	2.187915	2.668873	1.692617
C	4.483191	2.247472	0.774934
C	2.687760	3.116651	-0.698136
C	-4.070246	1.942845	0.038691
C	-1.774175	2.759377	-0.643921
C	-2.365987	2.499112	1.749936
C	1.963146	0.356168	-1.009130
C	2.810875	-0.259116	1.125544
C	1.776175	-1.934205	-0.264813
C	1.566213	-0.957793	-1.225468
C	2.416059	-1.565654	0.915981
C	-2.164861	-0.245926	-0.843276
C	1.226533	-3.310015	-0.448716
C	-1.044578	-2.032539	0.422599
C	-1.623153	-1.598285	-0.720049
C	-1.044894	-1.121537	1.515247
H	2.444515	3.703497	1.929071
H	1.113490	2.622976	1.505205
H	2.389367	2.068590	2.580368
H	4.784669	3.276015	0.982354
H	4.758326	1.647538	1.642726
H	5.070188	1.890735	-0.072222
H	2.994811	4.132207	-0.444641
H	3.230817	2.828811	-1.599796
H	1.624277	3.153873	-0.940859
H	-4.622144	1.317034	0.741503
H	-4.292994	1.613002	-0.971305
H	-4.438184	2.963543	0.148202
H	-1.928978	2.449762	-1.673264
H	-0.706703	2.710833	-0.419988
H	-2.081680	3.802026	-0.556433
H	-1.317385	2.533490	2.040648
H	-2.908762	1.949428	2.516856
H	-2.745062	3.521286	1.738071
H	1.763370	1.081351	-1.785501
H	3.297717	-0.011889	2.060986
H	1.067836	-1.213575	-2.153121
H	2.584470	-2.306511	1.688886
H	0.965431	-3.504648	-1.487639
H	1.927414	-4.081952	-0.127120
H	-0.602141	-1.406999	2.459246

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	1.703024
S2	C22	1.759726
S2	C21	1.845192
O3	C20	1.212268
N4	C20	1.389661
N4	N5	1.321910
N4	C7	1.498990
N5	C24	1.286383
C6	C10	1.533818
C6	C11	1.528678
C6	C9	1.534857
C6	C8	1.523798
C7	C14	1.527431
C7	C12	1.530446
C7	C13	1.530380
C8	C16	1.398130
C8	C15	1.388939
C9	H27	1.090424
C9	H26	1.091613
C9	H25	1.091880
C10	H30	1.090642
C10	H28	1.091702
C10	H29	1.090267
C11	H33	1.091465
C11	H31	1.090823
C11	H32	1.091217
C12	H35	1.085590
C12	H36	1.090502
C12	H34	1.090952
C13	H37	1.085989
C13	H38	1.091787
C13	H39	1.090564
C14	H40	1.088697
C14	H42	1.090265
C14	H41	1.088542
C15	C18	1.389551
C15	H43	1.080996
C16	H44	1.083138
C16	C19	1.380883
C17	C18	1.385757
C17	C21	1.492910
C17	C19	1.392679
C18	H45	1.083672
C19	H46	1.083796
C20	C23	1.462022
C21	H48	1.091121
C21	H47	1.088769
C22	C24	1.422605
C22	C23	1.352394
C24	H49	1.081042

Total SCF energy

	Value	Units
Total Energy	-1782.28618351	Eh
Nuclear Repulsion	2556.57375864	Eh
Electronic Energy	-4338.85994215	Eh
One Electron Energy	-7524.12457526	Eh
Two Electron Energy	3185.26463311	Eh
Potential Energy	-3559.07054465	Eh
Kinetic Energy	1776.78436115	Eh
Virial Ratio	2.00309651
Dispersion correction	-0.031160703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37013	-16.45890	0.91123
y	42.16783	-41.65507	0.51276
z	12.65432	-11.82145	0.83286
μ [Debye]			3.39777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28618351	Eh
Final Single Point Energy	-1782.31734421
Nuclear Repulsion	2556.57375864	Eh
Dispersion correction	-0.031160703	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License