Pyriproxyfen_CONF145_gas

Title:	Pyriproxyfen_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349353
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_CONF145_gas
O	2.254743	2.046644	-0.255048
O	3.662141	-1.146027	0.640515
O	-3.192761	2.749080	0.080416
N	2.533508	-2.977273	-0.156385
C	2.887752	-0.305984	-0.214705
C	2.970621	1.066107	0.454820
C	3.438938	-0.295176	-1.627103
C	0.911517	2.132373	-0.127096
C	0.135201	1.347455	0.720607
C	0.289030	3.105169	-0.906353
C	-1.848497	2.504403	0.003283
C	3.449311	-2.465336	0.634446
C	-1.237352	1.541310	0.787972
C	-1.080157	3.284538	-0.848286
C	-4.075085	1.736116	-0.138270
C	4.235154	-3.235152	1.500469
C	-5.333178	1.875643	0.435707
C	-3.782033	0.624427	-0.919761
C	4.026013	-4.595503	1.514110
C	2.344223	-4.293683	-0.130404
C	3.057947	-5.151106	0.680146
C	-6.295060	0.901868	0.227181
C	-4.754704	-0.345487	-1.113103
C	-6.011681	-0.217183	-0.543241
H	1.852559	-0.658692	-0.235717
H	2.646199	1.002932	1.499664
H	4.008498	1.405488	0.461983
H	4.483537	0.019656	-1.639503
H	3.366303	-1.282218	-2.079706
H	2.870936	0.396375	-2.248079
H	0.573004	0.581513	1.345526
H	0.891608	3.718460	-1.563425
H	-1.827931	0.929479	1.457953
H	-1.557313	4.039123	-1.459627
H	4.974146	-2.763137	2.132660
H	-5.547636	2.748073	1.039036
H	-2.808524	0.512075	-1.378165
H	4.611966	-5.225279	2.170682
H	1.580856	-4.673800	-0.799503
H	2.867635	-6.214465	0.662845
H	-7.271913	1.017244	0.678109
H	-4.521552	-1.208970	-1.722238
H	-6.762793	-0.979251	-0.698639

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	1.352027
O1	C6	1.406359
O2	C5	1.427148
O2	C12	1.336379
O3	C11	1.368525
O3	C15	1.361035
N4	C12	1.313845
N4	C20	1.330203
C5	C6	1.528975
C5	C7	1.516176
C5	H25	1.093832
C6	H26	1.095874
C6	H27	1.091980
C7	H29	1.088291
C7	H30	1.089257
C7	H28	1.091082
C8	C9	1.391892
C8	C10	1.393221
C9	C13	1.387811
C9	H31	1.081139
C10	C14	1.382106
C10	H32	1.082114
C11	C13	1.384479
C11	C14	1.387129
C12	C16	1.400058
C13	H33	1.082587
C14	H34	1.082042
C15	C17	1.389862
C15	C18	1.390130
C16	C19	1.376401
C16	H35	1.081005
C17	H36	1.082189
C17	C22	1.384535
C18	H37	1.081886
C18	C23	1.387157
C19	C21	1.393321
C19	H38	1.082149
C20	C21	1.378973
C20	H39	1.083933
C21	H40	1.080394
C22	C24	1.387850
C22	H41	1.082076
C23	C24	1.386072
C23	H42	1.082131
C24	H43	1.081233

Total SCF energy

	Value	Units
Total Energy	-1054.05586085	Eh
Nuclear Repulsion	1865.26011764	Eh
Electronic Energy	-2919.31597849	Eh
One Electron Energy	-5136.41531261	Eh
Two Electron Energy	2217.09933411	Eh
Potential Energy	-2103.57889369	Eh
Kinetic Energy	1049.52303284	Eh
Virial Ratio	2.00431894
Dispersion correction	-0.018148430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02102	-3.48754	0.53348
y	-6.21925	5.24184	-0.97741
z	-2.64356	2.90935	0.26579
μ [Debye]			2.90986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05586085	Eh
Final Single Point Energy	-1054.07400928
Nuclear Repulsion	1865.26011764	Eh
Dispersion correction	-0.018148430	Eh

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