Pyriproxyfen_CONF24_gas

Title:	Pyriproxyfen_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349315
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_CONF24_gas
O	2.456639	1.850556	-1.151375
O	3.291349	-0.304091	0.730081
O	-2.298319	0.313759	1.157657
N	2.512850	-1.804785	-0.830511
C	4.141181	0.326030	-0.226392
C	3.663894	1.757884	-0.429168
C	5.558126	0.293014	0.315626
C	1.287205	1.506577	-0.548077
C	0.416401	0.697755	-1.269306
C	0.915755	1.947391	0.715285
C	-1.156693	0.742300	0.537381
C	2.421324	-1.251892	0.356897
C	-0.799788	0.313896	-0.733595
C	-0.304729	1.567112	1.252877
C	-3.486827	0.324923	0.494994
C	1.442289	-1.599513	1.293612
C	-4.402976	-0.660946	0.839248
C	-3.819664	1.291198	-0.447585
C	0.518925	-2.551792	0.929866
C	1.616954	-2.729029	-1.164135
C	0.596862	-3.138354	-0.331396
C	-5.653194	-0.676606	0.242834
C	-5.072488	1.258002	-1.041292
C	-5.994648	0.278818	-0.703235
H	4.092204	-0.208279	-1.177162
H	3.610294	2.269431	0.539538
H	4.401823	2.291680	-1.031191
H	6.250257	0.751365	-0.391076
H	5.639340	0.826537	1.263899
H	5.881451	-0.734225	0.477404
H	0.713046	0.347951	-2.248834
H	1.566325	2.589597	1.293901
H	-1.452237	-0.340180	-1.297394
H	-0.593367	1.904997	2.239661
H	1.407154	-1.105735	2.254031
H	-4.130336	-1.404648	1.576565
H	-3.112219	2.065429	-0.714439
H	-0.267415	-2.830631	1.618769
H	1.727633	-3.159086	-2.153363
H	-0.112648	-3.887135	-0.652998
H	-6.362380	-1.446604	0.517109
H	-5.328824	2.012894	-1.773040
H	-6.969506	0.261655	-1.171138

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	C6	1.409835
O1	C8	1.360098
O2	C5	1.426221
O2	C12	1.339603
O3	C11	1.368101
O3	C15	1.360808
N4	C12	1.313014
N4	C20	1.329722
C5	C6	1.522868
C5	C7	1.517434
C5	H25	1.091718
C6	H27	1.091746
C6	H26	1.096788
C7	H30	1.089005
C7	H28	1.090210
C7	H29	1.091084
C8	C10	1.388660
C8	C9	1.390203
C9	C13	1.383275
C9	H31	1.081590
C10	H32	1.081881
C10	C14	1.386794
C11	C14	1.384952
C11	C13	1.387909
C12	C16	1.398851
C13	H33	1.082301
C14	H34	1.082230
C15	C18	1.390296
C15	C17	1.389164
C16	H35	1.080489
C16	C19	1.375408
C17	H36	1.082156
C17	C22	1.385280
C18	H37	1.082184
C18	C23	1.386780
C19	C21	1.393166
C19	H38	1.081975
C20	C21	1.378981
C20	H39	1.084330
C21	H40	1.080512
C22	H41	1.082159
C22	C24	1.387254
C23	H42	1.082139
C23	C24	1.386890
C24	H43	1.081469

Total SCF energy

	Value	Units
Total Energy	-1054.05060619	Eh
Nuclear Repulsion	2021.41453984	Eh
Electronic Energy	-3075.46514603	Eh
One Electron Energy	-5449.27912802	Eh
Two Electron Energy	2373.81398199	Eh
Potential Energy	-2103.59275393	Eh
Kinetic Energy	1049.54214774	Eh
Virial Ratio	2.00429564
Dispersion correction	-0.023682832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59675	-6.42224	0.17451
y	0.15170	-0.24534	-0.09364
z	-0.79027	0.88478	0.09451
μ [Debye]			0.55777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05060619	Eh
Final Single Point Energy	-1054.07428902
Nuclear Repulsion	2021.41453984	Eh
Dispersion correction	-0.023682832	Eh

Report data

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