Pyriproxyfen_CONF141_gas

Title:	Pyriproxyfen_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349354
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_CONF141_gas
O	2.277749	2.056963	-0.278482
O	3.655066	-1.138291	0.655355
O	-3.173137	2.737591	0.050707
N	2.486258	-2.952208	-0.123232
C	2.906127	-0.293938	-0.217818
C	2.995465	1.083426	0.439291
C	3.479864	-0.304971	-1.621103
C	0.933754	2.137015	-0.152653
C	0.161887	1.361089	0.707342
C	0.305528	3.092988	-0.947999
C	-1.828177	2.496502	-0.026293
C	3.410276	-2.452239	0.665765
C	-1.211760	1.548495	0.772407
C	-1.064560	3.266409	-0.891364
C	-4.052946	1.719721	-0.155940
C	4.171428	-3.229393	1.547202
C	-3.758892	0.601618	-0.927802
C	-5.309718	1.860989	0.420504
C	3.927036	-4.583630	1.579107
C	2.261529	-4.262456	-0.078277
C	2.948515	-5.126140	0.748609
C	-4.730100	-0.372293	-1.110297
C	-6.269883	0.882937	0.223229
C	-5.986049	-0.241952	-0.538465
H	1.866484	-0.632134	-0.251490
H	2.673863	1.030671	1.485639
H	4.033509	1.422429	0.440144
H	2.933573	0.390488	-2.257261
H	4.529934	-0.007960	-1.618862
H	3.397953	-1.295119	-2.065689
H	0.603929	0.607363	1.344079
H	0.904320	3.698125	-1.615954
H	-1.798598	0.944322	1.452464
H	-1.546115	4.008307	-1.514734
H	4.919687	-2.767716	2.176229
H	-2.785907	0.487287	-1.387121
H	-5.524246	2.737721	1.017443
H	4.493341	-5.218831	2.247632
H	1.491760	-4.632271	-0.745925
H	2.730403	-6.184263	0.745960
H	-4.496952	-1.240420	-1.712894
H	-7.245932	1.000088	0.675555
H	-6.736456	-1.006532	-0.686433

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	1.352244
O1	C6	1.406445
O2	C5	1.426980
O2	C12	1.336596
O3	C11	1.368565
O3	C15	1.361186
N4	C12	1.313885
N4	C20	1.330141
C5	C6	1.528694
C5	H25	1.093786
C5	C7	1.516082
C6	H26	1.095927
C6	H27	1.091998
C7	H30	1.088466
C7	H28	1.089401
C7	H29	1.091269
C8	C9	1.391916
C8	C10	1.393244
C9	C13	1.387898
C9	H31	1.081174
C10	C14	1.382181
C10	H32	1.082084
C11	C13	1.384416
C11	C14	1.387161
C12	C16	1.400090
C13	H33	1.082535
C14	H34	1.082080
C15	C18	1.389863
C15	C17	1.390105
C16	C19	1.376482
C16	H35	1.081070
C17	H36	1.082010
C17	C22	1.387462
C18	H37	1.082136
C18	C23	1.384709
C19	C21	1.393394
C19	H38	1.082177
C20	C21	1.379000
C20	H39	1.084002
C21	H40	1.080372
C22	C24	1.386142
C22	H41	1.082186
C23	C24	1.387845
C23	H42	1.082125
C24	H43	1.081475

Total SCF energy

	Value	Units
Total Energy	-1054.05586477	Eh
Nuclear Repulsion	1867.42624637	Eh
Electronic Energy	-2921.48211114	Eh
One Electron Energy	-5140.75229210	Eh
Two Electron Energy	2219.27018096	Eh
Potential Energy	-2103.57538642	Eh
Kinetic Energy	1049.51952165	Eh
Virial Ratio	2.00432230
Dispersion correction	-0.018171699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06546	-3.53969	0.52577
y	-6.24427	5.26528	-0.97899
z	-2.57321	2.84910	0.27589
μ [Debye]			2.91029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05586477	Eh
Final Single Point Energy	-1054.07403646
Nuclear Repulsion	1867.42624637	Eh
Dispersion correction	-0.018171699	Eh

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