Pyriproxyfen_CONF158_gas

Title:	Pyriproxyfen_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349344
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF158_gas
O	2.084222	1.614831	-1.320999
O	2.993654	-0.360842	0.500253
O	-2.802032	0.234985	0.814879
N	3.805323	-2.368840	-0.252635
C	3.908264	0.340422	-0.331836
C	3.280398	1.701833	-0.584283
C	5.267707	0.463832	0.332129
C	0.910405	1.293376	-0.723836
C	-0.047610	0.705726	-1.546491
C	0.592349	1.549660	0.604778
C	-1.602854	0.620972	0.276555
C	2.898047	-1.690774	0.413556
C	-1.294567	0.369239	-1.053174
C	-0.661967	1.217498	1.097054
C	-3.958597	0.764685	0.333244
C	1.807268	-2.283758	1.059150
C	-4.022981	1.976868	-0.343770
C	-5.119340	0.040938	0.582946
C	1.699968	-3.654275	0.997014
C	3.680905	-3.692544	-0.308778
C	2.657454	-4.388460	0.299513
C	-5.255331	2.452802	-0.768952
C	-6.341050	0.532502	0.156603
C	-6.417982	1.739238	-0.524975
H	4.016298	-0.184404	-1.285601
H	3.155896	2.247211	0.357893
H	3.963478	2.290671	-1.199301
H	5.949741	1.039760	-0.294844
H	5.194927	0.961253	1.300383
H	5.707005	-0.520344	0.481953
H	0.200139	0.502076	-2.579907
H	1.305745	1.999970	1.279930
H	-2.023320	-0.099963	-1.701881
H	-0.904857	1.416102	2.132866
H	1.076929	-1.670111	1.568486
H	-3.126235	2.550540	-0.537093
H	-5.053841	-0.900685	1.112236
H	0.870304	-4.153095	1.480570
H	4.447532	-4.215738	-0.868896
H	2.604052	-5.465265	0.228785
H	-5.300280	3.397487	-1.294948
H	-7.239608	-0.037167	0.354488
H	-7.373512	2.118450	-0.860603

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.355649
O1	C6	1.407536
O2	C5	1.421497
O2	C12	1.336180
O3	C11	1.369966
O3	C15	1.360219
N4	C12	1.314052
N4	C20	1.330723
C5	H25	1.093975
C5	C6	1.520324
C5	C7	1.517948
C6	H27	1.091593
C6	H26	1.095734
C7	H28	1.090852
C7	H29	1.090981
C7	H30	1.088133
C8	C9	1.392798
C8	C10	1.389984
C9	H31	1.082036
C9	C13	1.382565
C10	C14	1.387795
C10	H32	1.080529
C11	C13	1.388016
C11	C14	1.383593
C12	C16	1.399364
C13	H33	1.082614
C14	H34	1.082287
C15	C17	1.389921
C15	C18	1.390498
C16	H35	1.081379
C16	C19	1.376114
C17	H36	1.081955
C17	C22	1.387797
C18	H37	1.082170
C18	C23	1.384189
C19	C21	1.393670
C19	H38	1.082123
C20	H39	1.084058
C20	C21	1.379046
C21	H40	1.080446
C22	H41	1.082184
C22	C24	1.385805
C23	H42	1.082168
C23	C24	1.388049
C24	H43	1.081428

Total SCF energy

	Value	Units
Total Energy	-1054.05374809	Eh
Nuclear Repulsion	1926.97333612	Eh
Electronic Energy	-2981.02708421	Eh
One Electron Energy	-5260.22713380	Eh
Two Electron Energy	2279.20004959	Eh
Potential Energy	-2103.58448153	Eh
Kinetic Energy	1049.53073344	Eh
Virial Ratio	2.00430956
Dispersion correction	-0.019852317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.01198	-6.53544	0.47654
y	1.61579	-1.72381	-0.10803
z	-0.06413	0.15643	0.09229
μ [Debye]			1.26396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05374809	Eh
Final Single Point Energy	-1054.07360041
Nuclear Repulsion	1926.97333612	Eh
Dispersion correction	-0.019852317	Eh

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