Pyriproxyfen_CONF182_gas

Title:	Pyriproxyfen_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349329
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_CONF182_gas
O	1.478626	0.829742	-0.550852
O	4.519571	-0.842464	0.434795
O	-3.646510	2.180983	0.911776
N	3.579945	-2.794029	-0.327747
C	3.655280	-0.084262	-0.410861
C	2.299180	0.037986	0.275307
C	4.330347	1.254207	-0.628989
C	0.224848	1.110637	-0.143359
C	-0.517193	1.957517	-0.967968
C	-0.354036	0.619112	1.020397
C	-2.385997	1.808276	0.529206
C	4.487469	-2.178468	0.396290
C	-1.808626	2.308914	-0.633078
C	-1.660405	0.965126	1.346835
C	-4.709795	1.862971	0.124521
C	5.453506	-2.851980	1.153525
C	-4.680913	0.862001	-0.839568
C	-5.878220	2.582900	0.349275
C	5.439739	-4.227994	1.128729
C	3.584160	-4.124307	-0.344617
C	4.484890	-4.893052	0.362179
C	-5.826303	0.595024	-1.576626
C	-7.013070	2.299689	-0.390576
C	-6.994792	1.307580	-1.361403
H	3.522337	-0.601749	-1.365075
H	1.865693	-0.957953	0.416319
H	2.428515	0.502771	1.262071
H	5.305697	1.119052	-1.095491
H	3.729244	1.881342	-1.284105
H	4.473639	1.785728	0.312918
H	-0.063154	2.344989	-1.870544
H	0.187365	-0.039416	1.685175
H	-2.370237	2.975428	-1.275290
H	-2.110935	0.579016	2.251705
H	6.179768	-2.296532	1.730284
H	-3.780530	0.289134	-1.016998
H	-5.886689	3.358290	1.104087
H	6.170162	-4.785496	1.700343
H	2.820040	-4.590650	-0.955820
H	4.444568	-5.971742	0.318488
H	-5.798137	-0.185324	-2.325929
H	-7.918000	2.864800	-0.209585
H	-7.881794	1.092420	-1.941375

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	1.347929
O1	C6	1.408093
O2	C5	1.427236
O2	C12	1.336944
O3	C11	1.369001
O3	C15	1.360690
N4	C12	1.314057
N4	C20	1.330392
C5	C6	1.524722
C5	H25	1.093614
C5	C7	1.514858
C6	H26	1.095304
C6	H27	1.098388
C7	H29	1.088026
C7	H28	1.089586
C7	H30	1.090979
C8	C10	1.389616
C8	C9	1.395640
C9	C13	1.379649
C9	H31	1.082095
C10	H32	1.081066
C10	C14	1.390283
C11	C13	1.391007
C11	C14	1.380544
C12	C16	1.400090
C13	H33	1.082628
C14	H34	1.082057
C15	C18	1.390694
C15	C17	1.390051
C16	C19	1.376306
C16	H35	1.081032
C17	C22	1.387966
C17	H36	1.081826
C18	H37	1.082147
C18	C23	1.384006
C19	H38	1.082159
C19	C21	1.393427
C20	C21	1.379074
C20	H39	1.083939
C21	H40	1.080327
C22	H41	1.082216
C22	C24	1.385433
C23	H42	1.082131
C23	C24	1.388207
C24	H43	1.081404

Total SCF energy

	Value	Units
Total Energy	-1054.05811437	Eh
Nuclear Repulsion	1823.70719055	Eh
Electronic Energy	-2877.76530492	Eh
One Electron Energy	-5053.38209059	Eh
Two Electron Energy	2175.61678567	Eh
Potential Energy	-2103.57735994	Eh
Kinetic Energy	1049.51924557	Eh
Virial Ratio	2.00432471
Dispersion correction	-0.017330335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12098	-4.36792	0.75306
y	-1.10657	0.38231	-0.72426
z	-2.29191	2.34766	0.05575
μ [Debye]			2.65950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05811437	Eh
Final Single Point Energy	-1054.0754447
Nuclear Repulsion	1823.70719055	Eh
Dispersion correction	-0.017330335	Eh

Report data

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