Pyriproxyfen_CONF146_gas

Title:	Pyriproxyfen_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349352
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_CONF146_gas
O	2.047558	2.018896	0.349259
O	3.639053	-1.168415	0.894750
O	-3.191263	1.943888	-1.332905
N	3.098954	-2.800212	-0.623975
C	3.054767	-0.185093	0.040094
C	2.675079	0.942855	1.001247
C	4.024278	0.261629	-1.035276
C	0.748142	1.919240	-0.013132
C	-0.074478	0.828283	0.250099
C	0.219202	3.014752	-0.691913
C	-1.913332	1.924383	-0.847091
C	3.613611	-2.454568	0.534244
C	-1.395815	0.830653	-0.173844
C	-1.101208	3.021080	-1.099502
C	-4.221909	1.547063	-0.536039
C	4.146534	-3.375410	1.444708
C	-4.251427	1.788824	0.832836
C	-5.291134	0.916843	-1.158896
C	4.122111	-4.706267	1.095196
C	3.081721	-4.090861	-0.945064
C	3.577577	-5.086379	-0.129696
C	-5.356320	1.390988	1.569860
C	-6.391950	0.532538	-0.410275
C	-6.429483	0.761188	0.957369
H	2.162373	-0.599144	-0.437018
H	2.058406	0.552557	1.819332
H	3.579205	1.357930	1.451459
H	4.949411	0.642654	-0.600005
H	4.265856	-0.563085	-1.703203
H	3.580075	1.055567	-1.634802
H	0.288917	-0.045491	0.772683
H	0.854757	3.867572	-0.891542
H	-2.015868	-0.034353	0.023789
H	-1.505179	3.876849	-1.624290
H	4.556281	-3.038103	2.386495
H	-3.423670	2.286211	1.321410
H	-5.253297	0.735975	-2.225105
H	4.522277	-5.449726	1.771931
H	2.646359	-4.331388	-1.908181
H	3.541413	-6.121470	-0.436902
H	-5.376347	1.582539	2.634676
H	-7.222279	0.042432	-0.901445
H	-7.287512	0.454172	1.539620

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	1.405964
O1	C8	1.352679
O2	C5	1.427848
O2	C12	1.335965
O3	C15	1.361872
O3	C11	1.367298
N4	C12	1.313702
N4	C20	1.330101
C5	C6	1.529786
C5	C7	1.515234
C5	H25	1.093362
C6	H27	1.091981
C6	H26	1.096303
C7	H28	1.091106
C7	H29	1.088411
C7	H30	1.089534
C8	C10	1.393079
C8	C9	1.391467
C9	H31	1.081032
C9	C13	1.387683
C10	H32	1.082166
C10	C14	1.381901
C11	C14	1.387804
C11	C13	1.384677
C12	C16	1.400322
C13	H33	1.082479
C14	H34	1.082098
C15	C17	1.390373
C15	C18	1.388658
C16	C19	1.376203
C16	H35	1.081033
C17	C22	1.386458
C17	H36	1.082257
C18	H37	1.082103
C18	C23	1.385612
C19	H38	1.082051
C19	C21	1.393328
C20	H39	1.083968
C20	C21	1.379041
C21	H40	1.080323
C22	H41	1.082093
C22	C24	1.386893
C23	H42	1.082080
C23	C24	1.387134
C24	H43	1.081429

Total SCF energy

	Value	Units
Total Energy	-1054.05558015	Eh
Nuclear Repulsion	1856.96387920	Eh
Electronic Energy	-2911.01945935	Eh
One Electron Energy	-5119.87536210	Eh
Two Electron Energy	2208.85590275	Eh
Potential Energy	-2103.58188060	Eh
Kinetic Energy	1049.52630045	Eh
Virial Ratio	2.00431555
Dispersion correction	-0.018132839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54612	-4.17628	0.36984
y	-3.42211	2.58338	-0.83873
z	1.30161	-0.76463	0.53698
μ [Debye]			2.70030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05558015	Eh
Final Single Point Energy	-1054.07371299
Nuclear Repulsion	1856.9638792	Eh
Dispersion correction	-0.018132839	Eh

Report data

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