Pyridaben_CONF29_gas

Title:	Pyridaben_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346129
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_CONF29_gas
Cl	-1.019638	-2.506943	2.268655
S	-0.381656	-3.296053	-0.859398
O	-2.094146	0.166786	2.492083
N	-2.225973	0.646127	0.252768
N	-2.001177	0.317101	-1.007087
C	3.130107	2.391386	-1.048350
C	-2.808210	2.010796	0.469701
C	2.700464	0.942788	-0.845478
C	4.348957	2.689954	-0.165331
C	3.507405	2.686648	-2.499641
C	1.970743	3.318355	-0.657424
C	-4.136634	1.895442	1.220787
C	-3.079087	2.665842	-0.883385
C	-1.803739	2.876125	1.233739
C	2.660987	0.010180	-1.879246
C	2.314595	0.504330	0.420251
C	1.848688	-1.715927	-0.399765
C	2.239707	-1.292592	-1.662761
C	1.896556	-0.796599	0.642278
C	-1.919573	-0.165216	1.339211
C	1.315680	-3.093303	-0.175671
C	-1.114592	-1.790536	-0.323223
C	-1.364514	-1.464996	0.965824
C	-1.474687	-0.819841	-1.298941
H	4.134116	2.544671	0.893662
H	5.187981	2.042345	-0.423149
H	4.671712	3.724949	-0.294591
H	3.803221	3.731987	-2.599271
H	4.349263	2.079520	-2.836711
H	2.672576	2.520191	-3.182497
H	1.682359	3.196600	0.387360
H	2.251064	4.364082	-0.798829
H	1.088171	3.121698	-1.268734
H	-4.590189	2.884995	1.287783
H	-4.019263	1.512941	2.229884
H	-4.832081	1.251710	0.680392
H	-3.511346	3.648241	-0.691949
H	-3.787808	2.101196	-1.486933
H	-2.173636	2.807064	-1.470433
H	-0.854887	2.927525	0.697105
H	-1.618157	2.510875	2.239642
H	-2.193579	3.891700	1.311683
H	2.954995	0.291612	-2.880835
H	2.330978	1.188334	1.259820
H	2.200414	-1.984460	-2.496174
H	1.597467	-1.096180	1.639626
H	1.895804	-3.846709	-0.710997
H	1.315486	-3.360760	0.879552
H	-1.300184	-1.014146	-2.348064

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	1.703514
S2	C22	1.758198
S2	C21	1.841070
O3	C20	1.212359
N4	N5	1.321373
N4	C20	1.390150
N4	C7	1.499460
N5	C24	1.286471
C6	C10	1.528326
C6	C11	1.534998
C6	C9	1.534425
C6	C8	1.524528
C7	C12	1.530407
C7	C14	1.530199
C7	C13	1.527515
C8	C15	1.392836
C8	C16	1.393991
C9	H26	1.090793
C9	H25	1.090289
C9	H27	1.091830
C10	H28	1.090948
C10	H29	1.091304
C10	H30	1.091302
C11	H32	1.091843
C11	H31	1.090671
C11	H33	1.091470
C12	H34	1.090603
C12	H36	1.090901
C12	H35	1.085523
C13	H39	1.088306
C13	H37	1.090231
C13	H38	1.088752
C14	H40	1.091301
C14	H41	1.086135
C14	H42	1.090616
C15	H43	1.081122
C15	C18	1.386203
C16	C19	1.384366
C16	H44	1.083054
C17	C19	1.390435
C17	C21	1.493814
C17	C18	1.388261
C18	H45	1.083883
C19	H46	1.083469
C20	C23	1.461826
C21	H48	1.088590
C21	H47	1.091210
C22	C24	1.422653
C22	C23	1.352804
C24	H49	1.081141

Total SCF energy

	Value	Units
Total Energy	-1782.28743940	Eh
Nuclear Repulsion	2523.41198834	Eh
Electronic Energy	-4305.69942774	Eh
One Electron Energy	-7457.83932653	Eh
Two Electron Energy	3152.13989880	Eh
Potential Energy	-3559.06494948	Eh
Kinetic Energy	1776.77751008	Eh
Virial Ratio	2.00310108
Dispersion correction	-0.029387468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.05313	-13.40166	0.65147
y	42.37475	-41.79981	0.57493
z	-12.68557	11.70290	-0.98267
μ [Debye]			3.33412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2874394	Eh
Final Single Point Energy	-1782.31682687
Nuclear Repulsion	2523.41198834	Eh
Dispersion correction	-0.029387468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License