Pyriproxyfen_CONF335_gas

Title:	Pyriproxyfen_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349299
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_CONF335_gas
O	1.971614	1.921637	0.241867
O	2.755089	-0.904600	0.176650
O	-3.222553	1.471045	-1.516782
N	4.467308	-2.402918	0.472399
C	3.680300	0.171854	0.307729
C	3.086072	1.366928	-0.415940
C	3.979983	0.458023	1.768356
C	0.712982	1.725879	-0.211782
C	0.319686	0.724899	-1.092149
C	-0.241395	2.627544	0.259282
C	-1.943132	1.542906	-1.035164
C	3.186347	-2.163325	0.304976
C	-1.006490	0.638486	-1.497026
C	-1.558646	2.538491	-0.145560
C	-4.261074	1.279310	-0.660228
C	2.216950	-3.171311	0.239795
C	-5.519584	1.642076	-1.127619
C	-4.120045	0.721663	0.605230
C	2.643466	-4.475012	0.353170
C	4.861823	-3.668805	0.580933
C	3.999559	-4.743390	0.528323
C	-6.632981	1.443641	-0.329797
C	-5.246119	0.535237	1.394680
C	-6.504513	0.893260	0.938144
H	4.612021	-0.081332	-0.209175
H	3.851428	2.147996	-0.437566
H	2.861473	1.113251	-1.456885
H	4.483514	-0.388523	2.230980
H	4.639284	1.322611	1.854747
H	3.068753	0.672868	2.324479
H	1.018626	-0.015275	-1.451697
H	0.065282	3.409812	0.941092
H	-1.310446	-0.141005	-2.183325
H	-2.285125	3.253751	0.218756
H	1.174254	-2.918012	0.107484
H	-5.614110	2.073638	-2.115474
H	-3.146252	0.429776	0.975586
H	1.925940	-5.283691	0.307764
H	5.926290	-3.821320	0.717288
H	4.369765	-5.753968	0.622505
H	-7.608679	1.728166	-0.701501
H	-5.131015	0.100222	2.378852
H	-7.375671	0.744235	1.561291

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	1.407987
O1	C8	1.352137
O2	C5	1.425465
O2	C12	1.336727
O3	C11	1.368955
O3	C15	1.359769
N4	C20	1.330373
N4	C12	1.313886
C5	C7	1.518267
C5	C6	1.518224
C5	H25	1.095170
C6	H26	1.093757
C6	H27	1.094698
C7	H28	1.088212
C7	H30	1.088931
C7	H29	1.090712
C8	C10	1.394897
C8	C9	1.389852
C9	H31	1.079652
C9	C13	1.389293
C10	H32	1.082062
C10	C14	1.380934
C11	C14	1.389393
C11	C13	1.381517
C12	C16	1.400005
C13	H33	1.082128
C14	H34	1.082633
C15	C18	1.390052
C15	C17	1.390648
C16	C19	1.376374
C16	H35	1.081148
C17	C22	1.384034
C17	H36	1.082145
C18	H37	1.081959
C18	C23	1.387814
C19	H38	1.082066
C19	C21	1.393447
C20	H39	1.083948
C20	C21	1.378768
C21	H40	1.080366
C22	H41	1.082176
C22	C24	1.388199
C23	C24	1.385699
C23	H42	1.082165
C24	H43	1.081405

Total SCF energy

	Value	Units
Total Energy	-1054.05483163	Eh
Nuclear Repulsion	1874.83661601	Eh
Electronic Energy	-2928.89144764	Eh
One Electron Energy	-5155.79870359	Eh
Two Electron Energy	2226.90725596	Eh
Potential Energy	-2103.58397436	Eh
Kinetic Energy	1049.52914273	Eh
Virial Ratio	2.00431211
Dispersion correction	-0.018500507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67808	-5.06110	0.61698
y	-1.61844	1.00575	-0.61269
z	5.09931	-4.94772	0.15160
μ [Debye]			2.24347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05483163	Eh
Final Single Point Energy	-1054.07333214
Nuclear Repulsion	1874.83661601	Eh
Dispersion correction	-0.018500507	Eh

Report data

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