Pyriproxyfen_CONF115_gas

Title:	Pyriproxyfen_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349364
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_CONF115_gas
O	2.598135	2.021682	-0.136491
O	2.588395	-0.679077	1.039358
O	-2.760021	1.287905	-1.165973
N	3.194299	-2.040321	-0.706606
C	3.760827	0.106293	0.835795
C	3.600408	1.055140	-0.347049
C	4.013242	0.837722	2.139233
C	1.300120	1.751056	-0.405762
C	0.369058	2.581369	0.217238
C	0.848372	0.767312	-1.277373
C	-1.428408	1.433074	-0.877100
C	2.332765	-1.709804	0.230736
C	-0.983398	2.430456	-0.019078
C	-0.512748	0.604750	-1.497878
C	-3.624705	0.901679	-0.191816
C	1.123506	-2.384728	0.434299
C	-3.227520	0.334091	1.013358
C	-4.976910	1.078552	-0.467588
C	0.838667	-3.449407	-0.388579
C	2.904363	-3.075763	-1.492053
C	1.747510	-3.816556	-1.380006
C	-4.192291	-0.050087	1.934451
C	-5.925231	0.685384	0.459794
C	-5.540938	0.121657	1.668969
H	4.609595	-0.546121	0.605546
H	4.533476	1.611965	-0.459506
H	3.459999	0.494804	-1.274067
H	4.907424	1.455044	2.053646
H	3.181048	1.487267	2.405408
H	4.172521	0.131929	2.953402
H	0.720346	3.355731	0.886507
H	1.529187	0.107890	-1.796946
H	-1.694102	3.087716	0.465793
H	-0.859396	-0.169855	-2.169247
H	0.443152	-2.061235	1.209254
H	-2.179159	0.187782	1.236885
H	-5.271414	1.521783	-1.409908
H	-0.087923	-3.994358	-0.265451
H	3.642807	-3.314996	-2.248925
H	1.556387	-4.646310	-2.044923
H	-3.877505	-0.491164	2.871273
H	-6.974514	0.827179	0.236464
H	-6.284757	-0.179860	2.393466

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	1.352992
O1	C6	1.408222
O2	C12	1.334771
O2	C5	1.425777
O3	C15	1.358614
O3	C11	1.370297
N4	C12	1.315330
N4	C20	1.331589
C5	H25	1.095019
C5	C7	1.515801
C5	C6	1.524849
C6	H27	1.092270
C6	H26	1.092390
C7	H30	1.089213
C7	H29	1.088717
C7	H28	1.089942
C8	C10	1.389796
C8	C9	1.394426
C9	C13	1.381216
C9	H31	1.082109
C10	H32	1.080880
C10	C14	1.388415
C11	C13	1.388887
C11	C14	1.381998
C12	C16	1.399738
C13	H33	1.082678
C14	H34	1.082088
C15	C18	1.391328
C15	C17	1.390092
C16	C19	1.375428
C16	H35	1.080780
C17	H36	1.081865
C17	C22	1.388088
C18	C23	1.383449
C18	H37	1.082198
C19	C21	1.394174
C19	H38	1.081989
C20	H39	1.084153
C20	C21	1.378273
C21	H40	1.080340
C22	H41	1.082254
C22	C24	1.385217
C23	H42	1.082117
C23	C24	1.388371
C24	H43	1.081238

Total SCF energy

	Value	Units
Total Energy	-1054.05454776	Eh
Nuclear Repulsion	1973.45727724	Eh
Electronic Energy	-3027.51182500	Eh
One Electron Energy	-5353.00843565	Eh
Two Electron Energy	2325.49661065	Eh
Potential Energy	-2103.59053620	Eh
Kinetic Energy	1049.53598844	Eh
Virial Ratio	2.00430529
Dispersion correction	-0.021302356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34058	-4.87619	0.46439
y	-1.85969	1.19223	-0.66746
z	5.36572	-5.19360	0.17212
μ [Debye]			2.11259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05454776	Eh
Final Single Point Energy	-1054.07585012
Nuclear Repulsion	1973.45727724	Eh
Dispersion correction	-0.021302356	Eh

Report data

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