Pyridaben_CONF102_gas

Title:	Pyridaben_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346165
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_CONF102_gas
Cl	-1.691898	-2.233775	2.761816
S	0.031343	-3.027805	0.282220
O	-3.332333	0.127095	2.313598
N	-2.666650	0.558979	0.160862
N	-1.953564	0.239649	-0.901246
C	4.233738	2.224745	-1.004284
C	-3.537466	1.770617	0.018153
C	3.436741	0.926540	-1.061994
C	5.629599	1.938976	-0.435774
C	4.399642	2.863903	-2.382683
C	3.504181	3.223892	-0.096663
C	-5.005562	1.363476	0.157090
C	-3.334127	2.379557	-1.367954
C	-3.142537	2.816156	1.063585
C	3.190937	0.207183	0.109502
C	2.915608	0.408102	-2.241002
C	1.935785	-1.470887	-1.077992
C	2.457422	-0.963925	0.107885
C	2.177665	-0.768342	-2.248369
C	-2.657502	-0.167031	1.350228
C	1.148297	-2.751195	-1.122637
C	-1.007666	-1.625665	0.244963
C	-1.756924	-1.308678	1.330383
C	-1.168955	-0.779937	-0.890289
H	6.170718	1.227230	-1.060749
H	6.217896	2.857474	-0.386320
H	5.585914	1.525790	0.572273
H	4.977410	3.785064	-2.295019
H	4.933724	2.211901	-3.076039
H	3.440197	3.126339	-2.831703
H	4.056708	4.164020	-0.041653
H	2.505429	3.442759	-0.476505
H	3.394502	2.850167	0.921619
H	-5.635830	2.234665	-0.025759
H	-5.241709	0.980640	1.145552
H	-5.267325	0.606867	-0.584052
H	-3.975834	3.258250	-1.437646
H	-3.610844	1.698405	-2.170430
H	-2.307675	2.700750	-1.537063
H	-2.085280	3.070564	0.975101
H	-3.338725	2.488800	2.079829
H	-3.715378	3.727252	0.886967
H	3.573307	0.569914	1.055608
H	3.068517	0.919868	-3.180782
H	2.273691	-1.479738	1.042171
H	1.782056	-1.135919	-3.188943
H	0.607403	-2.848712	-2.065684
H	1.814287	-3.616618	-1.066602
H	-0.632496	-0.953337	-1.810346

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	1.705589
S2	C21	1.815963
S2	C22	1.745544
O3	C20	1.212431
N4	N5	1.318536
N4	C20	1.393473
N4	C7	1.498917
N5	C24	1.286580
C6	C10	1.528408
C6	C9	1.534045
C6	C11	1.534381
C6	C8	1.524425
C7	C12	1.529828
C7	C14	1.530375
C7	C13	1.527563
C8	C15	1.396530
C8	C16	1.389395
C9	H27	1.090316
C9	H26	1.091869
C9	H25	1.090865
C10	H28	1.090889
C10	H29	1.091372
C10	H30	1.091342
C11	H32	1.090728
C11	H31	1.091858
C11	H33	1.090228
C12	H35	1.085995
C12	H34	1.090707
C12	H36	1.090994
C13	H38	1.088351
C13	H39	1.088745
C13	H37	1.090296
C14	H41	1.085543
C14	H40	1.091029
C14	H42	1.090613
C15	H43	1.083004
C15	C18	1.381861
C16	C19	1.388753
C16	H44	1.080959
C17	C21	1.503768
C17	C19	1.386311
C17	C18	1.391194
C18	H45	1.082918
C19	H46	1.084573
C20	C23	1.454233
C21	H48	1.093453
C21	H47	1.091519
C22	C23	1.356468
C22	C24	1.424804
C24	H49	1.079055

Total SCF energy

	Value	Units
Total Energy	-1782.28945159	Eh
Nuclear Repulsion	2415.09900118	Eh
Electronic Energy	-4197.38845277	Eh
One Electron Energy	-7241.10586555	Eh
Two Electron Energy	3043.71741278	Eh
Potential Energy	-3559.06470525	Eh
Kinetic Energy	1776.77525366	Eh
Virial Ratio	2.00310349
Dispersion correction	-0.025252217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46050	-18.28394	1.17657
y	38.29884	-37.87661	0.42223
z	-21.10746	19.53368	-1.57378
μ [Debye]			5.10856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28945159	Eh
Final Single Point Energy	-1782.31470381
Nuclear Repulsion	2415.09900118	Eh
Dispersion correction	-0.025252217	Eh

Report data

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